# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/fb127c43-e374-4870-a594-0aa580445f96/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 ScCuS2 / P3m1 (156) / materials id 6980](https://mdr.nims.go.jp/datasets/0c1f33fa-4db6-4a35-8ced-e5e46e2ad34c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:10:19]-------------------------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: [4 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P3m1 (156)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 3.699229960086389 0.000000000000000 0.000000000000000 b -1.849614980043194 3.203627119875307 0.000000000000000 c 0.000000000000000 0.000000000000000 5.904124300000000Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.73486550198693 32.065 *2 S 0.33333333333333 0.66666666666667 0.22355130681501 32.065 *3 Sc 0.00000000000000 0.00000000000000 0.99543650506018 44.956 *4 Cu 0.33333333333333 0.66666666666667 0.60334669613787 63.546-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.699229960086389 0.000000000000000 0.000000000000000 b -1.849614980043194 3.203627119875307 0.000000000000000 c 0.000000000000000 0.000000000000000 5.904124300000000Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.73486550198693 32.065 > 1 *2 S 0.33333333333333 0.66666666666667 0.22355130681501 32.065 > 2 *3 Sc 0.00000000000000 0.00000000000000 0.99543650506018 44.956 > 3 *4 Cu 0.33333333333333 0.66666666666667 0.60334669613787 63.546 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 14.796919840345556 0.000000000000000 0.000000000000000 b -7.398459920172776 12.814508479501228 0.000000000000000 c 0.000000000000000 0.000000000000000 11.808248600000001Atomic positions (fractional): *1 S 0.16666666666667 0.08333333333333 0.36743275099347 32.065 > 1 2 S 0.41666666666667 0.08333333333333 0.36743275099347 32.065 > 1 3 S 0.66666666666667 0.08333333333333 0.36743275099347 32.065 > 1 4 S 0.91666666666667 0.08333333333333 0.36743275099347 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.36743275099347 32.065 > 1 6 S 0.41666666666667 0.33333333333333 0.36743275099347 32.065 > 1 7 S 0.66666666666667 0.33333333333333 0.36743275099347 32.065 > 1 8 S 0.91666666666667 0.33333333333333 0.36743275099347 32.065 > 1 9 S 0.16666666666667 0.58333333333333 0.36743275099347 32.065 > 1 10 S 0.41666666666667 0.58333333333333 0.36743275099347 32.065 > 1 11 S 0.66666666666667 0.58333333333333 0.36743275099347 32.065 > 1 12 S 0.91666666666667 0.58333333333333 0.36743275099347 32.065 > 1 13 S 0.16666666666667 0.83333333333333 0.36743275099347 32.065 > 1 14 S 0.41666666666667 0.83333333333333 0.36743275099347 32.065 > 1 15 S 0.66666666666667 0.83333333333333 0.36743275099347 32.065 > 1 16 S 0.91666666666667 0.83333333333333 0.36743275099347 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.86743275099347 32.065 > 1 18 S 0.41666666666667 0.08333333333333 0.86743275099347 32.065 > 1 19 S 0.66666666666667 0.08333333333333 0.86743275099347 32.065 > 1 20 S 0.91666666666667 0.08333333333333 0.86743275099347 32.065 > 1 21 S 0.16666666666667 0.33333333333333 0.86743275099347 32.065 > 1 22 S 0.41666666666667 0.33333333333333 0.86743275099347 32.065 > 1 23 S 0.66666666666667 0.33333333333333 0.86743275099347 32.065 > 1 24 S 0.91666666666667 0.33333333333333 0.86743275099347 32.065 > 1 25 S 0.16666666666667 0.58333333333333 0.86743275099347 32.065 > 1 26 S 0.41666666666667 0.58333333333333 0.86743275099347 32.065 > 1 27 S 0.66666666666667 0.58333333333333 0.86743275099347 32.065 > 1 28 S 0.91666666666667 0.58333333333333 0.86743275099347 32.065 > 1 29 S 0.16666666666667 0.83333333333333 0.86743275099347 32.065 > 1 30 S 0.41666666666667 0.83333333333333 0.86743275099347 32.065 > 1 31 S 0.66666666666667 0.83333333333333 0.86743275099347 32.065 > 1 32 S 0.91666666666667 0.83333333333333 0.86743275099347 32.065 > 1 *33 S 0.08333333333333 0.16666666666667 0.11177565340751 32.065 > 2 34 S 0.33333333333333 0.16666666666667 0.11177565340751 32.065 > 2 35 S 0.58333333333333 0.16666666666667 0.11177565340751 32.065 > 2 36 S 0.83333333333333 0.16666666666667 0.11177565340751 32.065 > 2 37 S 0.08333333333333 0.41666666666667 0.11177565340751 32.065 > 2 38 S 0.33333333333333 0.41666666666667 0.11177565340751 32.065 > 2 39 S 0.58333333333333 0.41666666666667 0.11177565340751 32.065 > 2 40 S 0.83333333333333 0.41666666666667 0.11177565340751 32.065 > 2 41 S 0.08333333333333 0.66666666666667 0.11177565340751 32.065 > 2 42 S 0.33333333333333 0.66666666666667 0.11177565340751 32.065 > 2 43 S 0.58333333333333 0.66666666666667 0.11177565340751 32.065 > 2 44 S 0.83333333333333 0.66666666666667 0.11177565340751 32.065 > 2 45 S 0.08333333333333 0.91666666666667 0.11177565340751 32.065 > 2 46 S 0.33333333333333 0.91666666666667 0.11177565340751 32.065 > 2 47 S 0.58333333333333 0.91666666666667 0.11177565340751 32.065 > 2 48 S 0.83333333333333 0.91666666666667 0.11177565340751 32.065 > 2 49 S 0.08333333333333 0.16666666666667 0.61177565340751 32.065 > 2 50 S 0.33333333333333 0.16666666666667 0.61177565340751 32.065 > 2 51 S 0.58333333333333 0.16666666666667 0.61177565340751 32.065 > 2 52 S 0.83333333333333 0.16666666666667 0.61177565340751 32.065 > 2 53 S 0.08333333333333 0.41666666666667 0.61177565340751 32.065 > 2 54 S 0.33333333333333 0.41666666666667 0.61177565340751 32.065 > 2 55 S 0.58333333333333 0.41666666666667 0.61177565340751 32.065 > 2 56 S 0.83333333333333 0.41666666666667 0.61177565340751 32.065 > 2 57 S 0.08333333333333 0.66666666666667 0.61177565340751 32.065 > 2 58 S 0.33333333333333 0.66666666666667 0.61177565340751 32.065 > 2 59 S 0.58333333333333 0.66666666666667 0.61177565340751 32.065 > 2 60 S 0.83333333333333 0.66666666666667 0.61177565340751 32.065 > 2 61 S 0.08333333333333 0.91666666666667 0.61177565340751 32.065 > 2 62 S 0.33333333333333 0.91666666666667 0.61177565340751 32.065 > 2 63 S 0.58333333333333 0.91666666666667 0.61177565340751 32.065 > 2 64 S 0.83333333333333 0.91666666666667 0.61177565340751 32.065 > 2 *65 Sc 0.00000000000000 0.00000000000000 0.49771825253009 44.956 > 3 66 Sc 0.25000000000000 0.00000000000000 0.49771825253009 44.956 > 3 67 Sc 0.50000000000000 0.00000000000000 0.49771825253009 44.956 > 3 68 Sc 0.75000000000000 0.00000000000000 0.49771825253009 44.956 > 3 69 Sc 0.00000000000000 0.25000000000000 0.49771825253009 44.956 > 3 70 Sc 0.25000000000000 0.25000000000000 0.49771825253009 44.956 > 3 71 Sc 0.50000000000000 0.25000000000000 0.49771825253009 44.956 > 3 72 Sc 0.75000000000000 0.25000000000000 0.49771825253009 44.956 > 3 73 Sc 0.00000000000000 0.50000000000000 0.49771825253009 44.956 > 3 74 Sc 0.25000000000000 0.50000000000000 0.49771825253009 44.956 > 3 75 Sc 0.50000000000000 0.50000000000000 0.49771825253009 44.956 > 3 76 Sc 0.75000000000000 0.50000000000000 0.49771825253009 44.956 > 3 77 Sc 0.00000000000000 0.75000000000000 0.49771825253009 44.956 > 3 78 Sc 0.25000000000000 0.75000000000000 0.49771825253009 44.956 > 3 79 Sc 0.50000000000000 0.75000000000000 0.49771825253009 44.956 > 3 80 Sc 0.75000000000000 0.75000000000000 0.49771825253009 44.956 > 3 81 Sc 0.00000000000000 0.00000000000000 0.99771825253009 44.956 > 3 82 Sc 0.25000000000000 0.00000000000000 0.99771825253009 44.956 > 3 83 Sc 0.50000000000000 0.00000000000000 0.99771825253009 44.956 > 3 84 Sc 0.75000000000000 0.00000000000000 0.99771825253009 44.956 > 3 85 Sc 0.00000000000000 0.25000000000000 0.99771825253009 44.956 > 3 86 Sc 0.25000000000000 0.25000000000000 0.99771825253009 44.956 > 3 87 Sc 0.50000000000000 0.25000000000000 0.99771825253009 44.956 > 3 88 Sc 0.75000000000000 0.25000000000000 0.99771825253009 44.956 > 3 89 Sc 0.00000000000000 0.50000000000000 0.99771825253009 44.956 > 3 90 Sc 0.25000000000000 0.50000000000000 0.99771825253009 44.956 > 3 91 Sc 0.50000000000000 0.50000000000000 0.99771825253009 44.956 > 3 92 Sc 0.75000000000000 0.50000000000000 0.99771825253009 44.956 > 3 93 Sc 0.00000000000000 0.75000000000000 0.99771825253009 44.956 > 3 94 Sc 0.25000000000000 0.75000000000000 0.99771825253009 44.956 > 3 95 Sc 0.50000000000000 0.75000000000000 0.99771825253009 44.956 > 3 96 Sc 0.75000000000000 0.75000000000000 0.99771825253009 44.956 > 3 *97 Cu 0.08333333333333 0.16666666666667 0.30167334806894 63.546 > 4 98 Cu 0.33333333333333 0.16666666666667 0.30167334806894 63.546 > 4 99 Cu 0.58333333333333 0.16666666666667 0.30167334806894 63.546 > 4 100 Cu 0.83333333333333 0.16666666666667 0.30167334806894 63.546 > 4 101 Cu 0.08333333333333 0.41666666666667 0.30167334806894 63.546 > 4 102 Cu 0.33333333333333 0.41666666666667 0.30167334806894 63.546 > 4 103 Cu 0.58333333333333 0.41666666666667 0.30167334806894 63.546 > 4 104 Cu 0.83333333333333 0.41666666666667 0.30167334806894 63.546 > 4 105 Cu 0.08333333333333 0.66666666666667 0.30167334806894 63.546 > 4 106 Cu 0.33333333333333 0.66666666666667 0.30167334806894 63.546 > 4 107 Cu 0.58333333333333 0.66666666666667 0.30167334806894 63.546 > 4 108 Cu 0.83333333333333 0.66666666666667 0.30167334806894 63.546 > 4 109 Cu 0.08333333333333 0.91666666666667 0.30167334806894 63.546 > 4 110 Cu 0.33333333333333 0.91666666666667 0.30167334806894 63.546 > 4 111 Cu 0.58333333333333 0.91666666666667 0.30167334806894 63.546 > 4 112 Cu 0.83333333333333 0.91666666666667 0.30167334806894 63.546 > 4 113 Cu 0.08333333333333 0.16666666666667 0.80167334806894 63.546 > 4 114 Cu 0.33333333333333 0.16666666666667 0.80167334806894 63.546 > 4 115 Cu 0.58333333333333 0.16666666666667 0.80167334806894 63.546 > 4 116 Cu 0.83333333333333 0.16666666666667 0.80167334806894 63.546 > 4 117 Cu 0.08333333333333 0.41666666666667 0.80167334806894 63.546 > 4 118 Cu 0.33333333333333 0.41666666666667 0.80167334806894 63.546 > 4 119 Cu 0.58333333333333 0.41666666666667 0.80167334806894 63.546 > 4 120 Cu 0.83333333333333 0.41666666666667 0.80167334806894 63.546 > 4 121 Cu 0.08333333333333 0.66666666666667 0.80167334806894 63.546 > 4 122 Cu 0.33333333333333 0.66666666666667 0.80167334806894 63.546 > 4 123 Cu 0.58333333333333 0.66666666666667 0.80167334806894 63.546 > 4 124 Cu 0.83333333333333 0.66666666666667 0.80167334806894 63.546 > 4 125 Cu 0.08333333333333 0.91666666666667 0.80167334806894 63.546 > 4 126 Cu 0.33333333333333 0.91666666666667 0.80167334806894 63.546 > 4 127 Cu 0.58333333333333 0.91666666666667 0.80167334806894 63.546 > 4 128 Cu 0.83333333333333 0.91666666666667 0.80167334806894 63.546 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 12.3601831 -0.0000000 0.0000000 0.0000000 12.3601831 0.0000000 0.0000000 0.0000000 11.1149754-------------------------- Born effective charges -------------------------- 1 S -2.8110086 0.0000000 0.0000000 0.0000000 -2.8110086 0.0000000 0.0000000 0.0000000 -1.6694893 2 S -2.7489937 -0.0000000 0.0000000 0.0000000 -2.7489937 0.0000000 0.0000000 0.0000000 -1.9379201 3 Sc 4.9215560 0.0000000 0.0000000 0.0000000 4.9215560 0.0000000 0.0000000 0.0000000 3.0523104 4 Cu 0.6384463 0.0000000 0.0000000 0.0000000 0.6384463 0.0000000 0.0000000 0.0000000 0.5550991----------------------------------------------------------------------------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: 2856/2856Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 448Number of blocks in projector: 344Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 196Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 160Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 92Use standard eigh solver.Tree of FC basis block matrices:- (448, 440), data: False|-- (92, 88), data: True|-- (160, 160), data: True|-- (196, 192), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.011Solver_block: 80 / 80 - Time: 0.326Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.340--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384Permutation basis: 2856/2856Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 448Number of blocks in projector: 344Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 196Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 160Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 92Use standard eigh solver.Tree of FC basis block matrices:- (448, 440), data: False|-- (92, 88), data: True|-- (160, 160), data: True|-- (196, 192), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 22:10:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:10:23]-------------------------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): [4 4 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P3m1 (156)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.699229960086389 0.000000000000000 0.000000000000000 b -1.849614980043194 3.203627119875307 0.000000000000000 c 0.000000000000000 0.000000000000000 5.904124300000000Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.73486550198693 32.065 2 S 0.33333333333333 0.66666666666667 0.22355130681501 32.065 3 Sc 0.00000000000000 0.00000000000000 0.99543650506018 44.956 4 Cu 0.33333333333333 0.66666666666667 0.60334669613787 63.546-------------------------------- supercell ---------------------------------Lattice vectors: a 14.796919840345556 0.000000000000000 0.000000000000000 b -7.398459920172776 12.814508479501228 0.000000000000000 c 0.000000000000000 0.000000000000000 11.808248600000001Atomic positions (fractional): 1 S 0.16666666666667 0.08333333333333 0.36743275099347 32.065 > 1 2 S 0.41666666666667 0.08333333333333 0.36743275099347 32.065 > 1 3 S 0.66666666666667 0.08333333333333 0.36743275099347 32.065 > 1 4 S 0.91666666666667 0.08333333333333 0.36743275099347 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.36743275099347 32.065 > 1 6 S 0.41666666666667 0.33333333333333 0.36743275099347 32.065 > 1 7 S 0.66666666666667 0.33333333333333 0.36743275099347 32.065 > 1 8 S 0.91666666666667 0.33333333333333 0.36743275099347 32.065 > 1 9 S 0.16666666666667 0.58333333333333 0.36743275099347 32.065 > 1 10 S 0.41666666666667 0.58333333333333 0.36743275099347 32.065 > 1 11 S 0.66666666666667 0.58333333333333 0.36743275099347 32.065 > 1 12 S 0.91666666666667 0.58333333333333 0.36743275099347 32.065 > 1 13 S 0.16666666666667 0.83333333333333 0.36743275099347 32.065 > 1 14 S 0.41666666666667 0.83333333333333 0.36743275099347 32.065 > 1 15 S 0.66666666666667 0.83333333333333 0.36743275099347 32.065 > 1 16 S 0.91666666666667 0.83333333333333 0.36743275099347 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.86743275099347 32.065 > 1 18 S 0.41666666666667 0.08333333333333 0.86743275099347 32.065 > 1 19 S 0.66666666666667 0.08333333333333 0.86743275099347 32.065 > 1 20 S 0.91666666666667 0.08333333333333 0.86743275099347 32.065 > 1 21 S 0.16666666666667 0.33333333333333 0.86743275099347 32.065 > 1 22 S 0.41666666666667 0.33333333333333 0.86743275099347 32.065 > 1 23 S 0.66666666666667 0.33333333333333 0.86743275099347 32.065 > 1 24 S 0.91666666666667 0.33333333333333 0.86743275099347 32.065 > 1 25 S 0.16666666666667 0.58333333333333 0.86743275099347 32.065 > 1 26 S 0.41666666666667 0.58333333333333 0.86743275099347 32.065 > 1 27 S 0.66666666666667 0.58333333333333 0.86743275099347 32.065 > 1 28 S 0.91666666666667 0.58333333333333 0.86743275099347 32.065 > 1 29 S 0.16666666666667 0.83333333333333 0.86743275099347 32.065 > 1 30 S 0.41666666666667 0.83333333333333 0.86743275099347 32.065 > 1 31 S 0.66666666666667 0.83333333333333 0.86743275099347 32.065 > 1 32 S 0.91666666666667 0.83333333333333 0.86743275099347 32.065 > 1 33 S 0.08333333333333 0.16666666666667 0.11177565340751 32.065 > 33 34 S 0.33333333333333 0.16666666666667 0.11177565340751 32.065 > 33 35 S 0.58333333333333 0.16666666666667 0.11177565340751 32.065 > 33 36 S 0.83333333333333 0.16666666666667 0.11177565340751 32.065 > 33 37 S 0.08333333333333 0.41666666666667 0.11177565340751 32.065 > 33 38 S 0.33333333333333 0.41666666666667 0.11177565340751 32.065 > 33 39 S 0.58333333333333 0.41666666666667 0.11177565340751 32.065 > 33 40 S 0.83333333333333 0.41666666666667 0.11177565340751 32.065 > 33 41 S 0.08333333333333 0.66666666666667 0.11177565340751 32.065 > 33 42 S 0.33333333333333 0.66666666666667 0.11177565340751 32.065 > 33 43 S 0.58333333333333 0.66666666666667 0.11177565340751 32.065 > 33 44 S 0.83333333333333 0.66666666666667 0.11177565340751 32.065 > 33 45 S 0.08333333333333 0.91666666666667 0.11177565340751 32.065 > 33 46 S 0.33333333333333 0.91666666666667 0.11177565340751 32.065 > 33 47 S 0.58333333333333 0.91666666666667 0.11177565340751 32.065 > 33 48 S 0.83333333333333 0.91666666666667 0.11177565340751 32.065 > 33 49 S 0.08333333333333 0.16666666666667 0.61177565340751 32.065 > 33 50 S 0.33333333333333 0.16666666666667 0.61177565340751 32.065 > 33 51 S 0.58333333333333 0.16666666666667 0.61177565340751 32.065 > 33 52 S 0.83333333333333 0.16666666666667 0.61177565340751 32.065 > 33 53 S 0.08333333333333 0.41666666666667 0.61177565340751 32.065 > 33 54 S 0.33333333333333 0.41666666666667 0.61177565340751 32.065 > 33 55 S 0.58333333333333 0.41666666666667 0.61177565340751 32.065 > 33 56 S 0.83333333333333 0.41666666666667 0.61177565340751 32.065 > 33 57 S 0.08333333333333 0.66666666666667 0.61177565340751 32.065 > 33 58 S 0.33333333333333 0.66666666666667 0.61177565340751 32.065 > 33 59 S 0.58333333333333 0.66666666666667 0.61177565340751 32.065 > 33 60 S 0.83333333333333 0.66666666666667 0.61177565340751 32.065 > 33 61 S 0.08333333333333 0.91666666666667 0.61177565340751 32.065 > 33 62 S 0.33333333333333 0.91666666666667 0.61177565340751 32.065 > 33 63 S 0.58333333333333 0.91666666666667 0.61177565340751 32.065 > 33 64 S 0.83333333333333 0.91666666666667 0.61177565340751 32.065 > 33 65 Sc 0.00000000000000 0.00000000000000 0.49771825253009 44.956 > 65 66 Sc 0.25000000000000 0.00000000000000 0.49771825253009 44.956 > 65 67 Sc 0.50000000000000 0.00000000000000 0.49771825253009 44.956 > 65 68 Sc 0.75000000000000 0.00000000000000 0.49771825253009 44.956 > 65 69 Sc 0.00000000000000 0.25000000000000 0.49771825253009 44.956 > 65 70 Sc 0.25000000000000 0.25000000000000 0.49771825253009 44.956 > 65 71 Sc 0.50000000000000 0.25000000000000 0.49771825253009 44.956 > 65 72 Sc 0.75000000000000 0.25000000000000 0.49771825253009 44.956 > 65 73 Sc 0.00000000000000 0.50000000000000 0.49771825253009 44.956 > 65 74 Sc 0.25000000000000 0.50000000000000 0.49771825253009 44.956 > 65 75 Sc 0.50000000000000 0.50000000000000 0.49771825253009 44.956 > 65 76 Sc 0.75000000000000 0.50000000000000 0.49771825253009 44.956 > 65 77 Sc 0.00000000000000 0.75000000000000 0.49771825253009 44.956 > 65 78 Sc 0.25000000000000 0.75000000000000 0.49771825253009 44.956 > 65 79 Sc 0.50000000000000 0.75000000000000 0.49771825253009 44.956 > 65 80 Sc 0.75000000000000 0.75000000000000 0.49771825253009 44.956 > 65 81 Sc 0.00000000000000 0.00000000000000 0.99771825253009 44.956 > 65 82 Sc 0.25000000000000 0.00000000000000 0.99771825253009 44.956 > 65 83 Sc 0.50000000000000 0.00000000000000 0.99771825253009 44.956 > 65 84 Sc 0.75000000000000 0.00000000000000 0.99771825253009 44.956 > 65 85 Sc 0.00000000000000 0.25000000000000 0.99771825253009 44.956 > 65 86 Sc 0.25000000000000 0.25000000000000 0.99771825253009 44.956 > 65 87 Sc 0.50000000000000 0.25000000000000 0.99771825253009 44.956 > 65 88 Sc 0.75000000000000 0.25000000000000 0.99771825253009 44.956 > 65 89 Sc 0.00000000000000 0.50000000000000 0.99771825253009 44.956 > 65 90 Sc 0.25000000000000 0.50000000000000 0.99771825253009 44.956 > 65 91 Sc 0.50000000000000 0.50000000000000 0.99771825253009 44.956 > 65 92 Sc 0.75000000000000 0.50000000000000 0.99771825253009 44.956 > 65 93 Sc 0.00000000000000 0.75000000000000 0.99771825253009 44.956 > 65 94 Sc 0.25000000000000 0.75000000000000 0.99771825253009 44.956 > 65 95 Sc 0.50000000000000 0.75000000000000 0.99771825253009 44.956 > 65 96 Sc 0.75000000000000 0.75000000000000 0.99771825253009 44.956 > 65 97 Cu 0.08333333333333 0.16666666666667 0.30167334806894 63.546 > 97 98 Cu 0.33333333333333 0.16666666666667 0.30167334806894 63.546 > 97 99 Cu 0.58333333333333 0.16666666666667 0.30167334806894 63.546 > 97 100 Cu 0.83333333333333 0.16666666666667 0.30167334806894 63.546 > 97 101 Cu 0.08333333333333 0.41666666666667 0.30167334806894 63.546 > 97 102 Cu 0.33333333333333 0.41666666666667 0.30167334806894 63.546 > 97 103 Cu 0.58333333333333 0.41666666666667 0.30167334806894 63.546 > 97 104 Cu 0.83333333333333 0.41666666666667 0.30167334806894 63.546 > 97 105 Cu 0.08333333333333 0.66666666666667 0.30167334806894 63.546 > 97 106 Cu 0.33333333333333 0.66666666666667 0.30167334806894 63.546 > 97 107 Cu 0.58333333333333 0.66666666666667 0.30167334806894 63.546 > 97 108 Cu 0.83333333333333 0.66666666666667 0.30167334806894 63.546 > 97 109 Cu 0.08333333333333 0.91666666666667 0.30167334806894 63.546 > 97 110 Cu 0.33333333333333 0.91666666666667 0.30167334806894 63.546 > 97 111 Cu 0.58333333333333 0.91666666666667 0.30167334806894 63.546 > 97 112 Cu 0.83333333333333 0.91666666666667 0.30167334806894 63.546 > 97 113 Cu 0.08333333333333 0.16666666666667 0.80167334806894 63.546 > 97 114 Cu 0.33333333333333 0.16666666666667 0.80167334806894 63.546 > 97 115 Cu 0.58333333333333 0.16666666666667 0.80167334806894 63.546 > 97 116 Cu 0.83333333333333 0.16666666666667 0.80167334806894 63.546 > 97 117 Cu 0.08333333333333 0.41666666666667 0.80167334806894 63.546 > 97 118 Cu 0.33333333333333 0.41666666666667 0.80167334806894 63.546 > 97 119 Cu 0.58333333333333 0.41666666666667 0.80167334806894 63.546 > 97 120 Cu 0.83333333333333 0.41666666666667 0.80167334806894 63.546 > 97 121 Cu 0.08333333333333 0.66666666666667 0.80167334806894 63.546 > 97 122 Cu 0.33333333333333 0.66666666666667 0.80167334806894 63.546 > 97 123 Cu 0.58333333333333 0.66666666666667 0.80167334806894 63.546 > 97 124 Cu 0.83333333333333 0.66666666666667 0.80167334806894 63.546 > 97 125 Cu 0.08333333333333 0.91666666666667 0.80167334806894 63.546 > 97 126 Cu 0.33333333333333 0.91666666666667 0.80167334806894 63.546 > 97 127 Cu 0.58333333333333 0.91666666666667 0.80167334806894 63.546 > 97 128 Cu 0.83333333333333 0.91666666666667 0.80167334806894 63.546 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 12.3601831 -0.0000000 0.0000000 0.0000000 12.3601831 0.0000000 0.0000000 0.0000000 11.1149754-------------------------- Born effective charges -------------------------- 1 S -2.8110086 0.0000000 0.0000000 0.0000000 -2.8110086 0.0000000 0.0000000 0.0000000 -1.6694893 2 S -2.7489937 -0.0000000 0.0000000 0.0000000 -2.7489937 0.0000000 0.0000000 0.0000000 -1.9379201 3 Sc 4.9215560 0.0000000 0.0000000 0.0000000 4.9215560 0.0000000 0.0000000 0.0000000 3.0523104 4 Cu 0.6384463 0.0000000 0.0000000 0.0000000 0.6384463 0.0000000 0.0000000 0.0000000 0.5550991----------------------------------------------------------------------------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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 65, 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[ 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: 0.00000207 (zzz) 0.00000207 (zzz) 0.00000207 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:10:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:10:33]-------------------------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): [4 4 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P3m1 (156)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.699229960086389 0.000000000000000 0.000000000000000 b -1.849614980043194 3.203627119875307 0.000000000000000 c 0.000000000000000 0.000000000000000 5.904124300000000Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.73486550198693 32.065 2 S 0.33333333333333 0.66666666666667 0.22355130681501 32.065 3 Sc 0.00000000000000 0.00000000000000 0.99543650506018 44.956 4 Cu 0.33333333333333 0.66666666666667 0.60334669613787 63.546-------------------------------- supercell ---------------------------------Lattice vectors: a 14.796919840345556 0.000000000000000 0.000000000000000 b -7.398459920172776 12.814508479501228 0.000000000000000 c 0.000000000000000 0.000000000000000 11.808248600000001Atomic positions (fractional): 1 S 0.16666666666667 0.08333333333333 0.36743275099347 32.065 > 1 2 S 0.41666666666667 0.08333333333333 0.36743275099347 32.065 > 1 3 S 0.66666666666667 0.08333333333333 0.36743275099347 32.065 > 1 4 S 0.91666666666667 0.08333333333333 0.36743275099347 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.36743275099347 32.065 > 1 6 S 0.41666666666667 0.33333333333333 0.36743275099347 32.065 > 1 7 S 0.66666666666667 0.33333333333333 0.36743275099347 32.065 > 1 8 S 0.91666666666667 0.33333333333333 0.36743275099347 32.065 > 1 9 S 0.16666666666667 0.58333333333333 0.36743275099347 32.065 > 1 10 S 0.41666666666667 0.58333333333333 0.36743275099347 32.065 > 1 11 S 0.66666666666667 0.58333333333333 0.36743275099347 32.065 > 1 12 S 0.91666666666667 0.58333333333333 0.36743275099347 32.065 > 1 13 S 0.16666666666667 0.83333333333333 0.36743275099347 32.065 > 1 14 S 0.41666666666667 0.83333333333333 0.36743275099347 32.065 > 1 15 S 0.66666666666667 0.83333333333333 0.36743275099347 32.065 > 1 16 S 0.91666666666667 0.83333333333333 0.36743275099347 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.86743275099347 32.065 > 1 18 S 0.41666666666667 0.08333333333333 0.86743275099347 32.065 > 1 19 S 0.66666666666667 0.08333333333333 0.86743275099347 32.065 > 1 20 S 0.91666666666667 0.08333333333333 0.86743275099347 32.065 > 1 21 S 0.16666666666667 0.33333333333333 0.86743275099347 32.065 > 1 22 S 0.41666666666667 0.33333333333333 0.86743275099347 32.065 > 1 23 S 0.66666666666667 0.33333333333333 0.86743275099347 32.065 > 1 24 S 0.91666666666667 0.33333333333333 0.86743275099347 32.065 > 1 25 S 0.16666666666667 0.58333333333333 0.86743275099347 32.065 > 1 26 S 0.41666666666667 0.58333333333333 0.86743275099347 32.065 > 1 27 S 0.66666666666667 0.58333333333333 0.86743275099347 32.065 > 1 28 S 0.91666666666667 0.58333333333333 0.86743275099347 32.065 > 1 29 S 0.16666666666667 0.83333333333333 0.86743275099347 32.065 > 1 30 S 0.41666666666667 0.83333333333333 0.86743275099347 32.065 > 1 31 S 0.66666666666667 0.83333333333333 0.86743275099347 32.065 > 1 32 S 0.91666666666667 0.83333333333333 0.86743275099347 32.065 > 1 33 S 0.08333333333333 0.16666666666667 0.11177565340751 32.065 > 33 34 S 0.33333333333333 0.16666666666667 0.11177565340751 32.065 > 33 35 S 0.58333333333333 0.16666666666667 0.11177565340751 32.065 > 33 36 S 0.83333333333333 0.16666666666667 0.11177565340751 32.065 > 33 37 S 0.08333333333333 0.41666666666667 0.11177565340751 32.065 > 33 38 S 0.33333333333333 0.41666666666667 0.11177565340751 32.065 > 33 39 S 0.58333333333333 0.41666666666667 0.11177565340751 32.065 > 33 40 S 0.83333333333333 0.41666666666667 0.11177565340751 32.065 > 33 41 S 0.08333333333333 0.66666666666667 0.11177565340751 32.065 > 33 42 S 0.33333333333333 0.66666666666667 0.11177565340751 32.065 > 33 43 S 0.58333333333333 0.66666666666667 0.11177565340751 32.065 > 33 44 S 0.83333333333333 0.66666666666667 0.11177565340751 32.065 > 33 45 S 0.08333333333333 0.91666666666667 0.11177565340751 32.065 > 33 46 S 0.33333333333333 0.91666666666667 0.11177565340751 32.065 > 33 47 S 0.58333333333333 0.91666666666667 0.11177565340751 32.065 > 33 48 S 0.83333333333333 0.91666666666667 0.11177565340751 32.065 > 33 49 S 0.08333333333333 0.16666666666667 0.61177565340751 32.065 > 33 50 S 0.33333333333333 0.16666666666667 0.61177565340751 32.065 > 33 51 S 0.58333333333333 0.16666666666667 0.61177565340751 32.065 > 33 52 S 0.83333333333333 0.16666666666667 0.61177565340751 32.065 > 33 53 S 0.08333333333333 0.41666666666667 0.61177565340751 32.065 > 33 54 S 0.33333333333333 0.41666666666667 0.61177565340751 32.065 > 33 55 S 0.58333333333333 0.41666666666667 0.61177565340751 32.065 > 33 56 S 0.83333333333333 0.41666666666667 0.61177565340751 32.065 > 33 57 S 0.08333333333333 0.66666666666667 0.61177565340751 32.065 > 33 58 S 0.33333333333333 0.66666666666667 0.61177565340751 32.065 > 33 59 S 0.58333333333333 0.66666666666667 0.61177565340751 32.065 > 33 60 S 0.83333333333333 0.66666666666667 0.61177565340751 32.065 > 33 61 S 0.08333333333333 0.91666666666667 0.61177565340751 32.065 > 33 62 S 0.33333333333333 0.91666666666667 0.61177565340751 32.065 > 33 63 S 0.58333333333333 0.91666666666667 0.61177565340751 32.065 > 33 64 S 0.83333333333333 0.91666666666667 0.61177565340751 32.065 > 33 65 Sc 0.00000000000000 0.00000000000000 0.49771825253009 44.956 > 65 66 Sc 0.25000000000000 0.00000000000000 0.49771825253009 44.956 > 65 67 Sc 0.50000000000000 0.00000000000000 0.49771825253009 44.956 > 65 68 Sc 0.75000000000000 0.00000000000000 0.49771825253009 44.956 > 65 69 Sc 0.00000000000000 0.25000000000000 0.49771825253009 44.956 > 65 70 Sc 0.25000000000000 0.25000000000000 0.49771825253009 44.956 > 65 71 Sc 0.50000000000000 0.25000000000000 0.49771825253009 44.956 > 65 72 Sc 0.75000000000000 0.25000000000000 0.49771825253009 44.956 > 65 73 Sc 0.00000000000000 0.50000000000000 0.49771825253009 44.956 > 65 74 Sc 0.25000000000000 0.50000000000000 0.49771825253009 44.956 > 65 75 Sc 0.50000000000000 0.50000000000000 0.49771825253009 44.956 > 65 76 Sc 0.75000000000000 0.50000000000000 0.49771825253009 44.956 > 65 77 Sc 0.00000000000000 0.75000000000000 0.49771825253009 44.956 > 65 78 Sc 0.25000000000000 0.75000000000000 0.49771825253009 44.956 > 65 79 Sc 0.50000000000000 0.75000000000000 0.49771825253009 44.956 > 65 80 Sc 0.75000000000000 0.75000000000000 0.49771825253009 44.956 > 65 81 Sc 0.00000000000000 0.00000000000000 0.99771825253009 44.956 > 65 82 Sc 0.25000000000000 0.00000000000000 0.99771825253009 44.956 > 65 83 Sc 0.50000000000000 0.00000000000000 0.99771825253009 44.956 > 65 84 Sc 0.75000000000000 0.00000000000000 0.99771825253009 44.956 > 65 85 Sc 0.00000000000000 0.25000000000000 0.99771825253009 44.956 > 65 86 Sc 0.25000000000000 0.25000000000000 0.99771825253009 44.956 > 65 87 Sc 0.50000000000000 0.25000000000000 0.99771825253009 44.956 > 65 88 Sc 0.75000000000000 0.25000000000000 0.99771825253009 44.956 > 65 89 Sc 0.00000000000000 0.50000000000000 0.99771825253009 44.956 > 65 90 Sc 0.25000000000000 0.50000000000000 0.99771825253009 44.956 > 65 91 Sc 0.50000000000000 0.50000000000000 0.99771825253009 44.956 > 65 92 Sc 0.75000000000000 0.50000000000000 0.99771825253009 44.956 > 65 93 Sc 0.00000000000000 0.75000000000000 0.99771825253009 44.956 > 65 94 Sc 0.25000000000000 0.75000000000000 0.99771825253009 44.956 > 65 95 Sc 0.50000000000000 0.75000000000000 0.99771825253009 44.956 > 65 96 Sc 0.75000000000000 0.75000000000000 0.99771825253009 44.956 > 65 97 Cu 0.08333333333333 0.16666666666667 0.30167334806894 63.546 > 97 98 Cu 0.33333333333333 0.16666666666667 0.30167334806894 63.546 > 97 99 Cu 0.58333333333333 0.16666666666667 0.30167334806894 63.546 > 97 100 Cu 0.83333333333333 0.16666666666667 0.30167334806894 63.546 > 97 101 Cu 0.08333333333333 0.41666666666667 0.30167334806894 63.546 > 97 102 Cu 0.33333333333333 0.41666666666667 0.30167334806894 63.546 > 97 103 Cu 0.58333333333333 0.41666666666667 0.30167334806894 63.546 > 97 104 Cu 0.83333333333333 0.41666666666667 0.30167334806894 63.546 > 97 105 Cu 0.08333333333333 0.66666666666667 0.30167334806894 63.546 > 97 106 Cu 0.33333333333333 0.66666666666667 0.30167334806894 63.546 > 97 107 Cu 0.58333333333333 0.66666666666667 0.30167334806894 63.546 > 97 108 Cu 0.83333333333333 0.66666666666667 0.30167334806894 63.546 > 97 109 Cu 0.08333333333333 0.91666666666667 0.30167334806894 63.546 > 97 110 Cu 0.33333333333333 0.91666666666667 0.30167334806894 63.546 > 97 111 Cu 0.58333333333333 0.91666666666667 0.30167334806894 63.546 > 97 112 Cu 0.83333333333333 0.91666666666667 0.30167334806894 63.546 > 97 113 Cu 0.08333333333333 0.16666666666667 0.80167334806894 63.546 > 97 114 Cu 0.33333333333333 0.16666666666667 0.80167334806894 63.546 > 97 115 Cu 0.58333333333333 0.16666666666667 0.80167334806894 63.546 > 97 116 Cu 0.83333333333333 0.16666666666667 0.80167334806894 63.546 > 97 117 Cu 0.08333333333333 0.41666666666667 0.80167334806894 63.546 > 97 118 Cu 0.33333333333333 0.41666666666667 0.80167334806894 63.546 > 97 119 Cu 0.58333333333333 0.41666666666667 0.80167334806894 63.546 > 97 120 Cu 0.83333333333333 0.41666666666667 0.80167334806894 63.546 > 97 121 Cu 0.08333333333333 0.66666666666667 0.80167334806894 63.546 > 97 122 Cu 0.33333333333333 0.66666666666667 0.80167334806894 63.546 > 97 123 Cu 0.58333333333333 0.66666666666667 0.80167334806894 63.546 > 97 124 Cu 0.83333333333333 0.66666666666667 0.80167334806894 63.546 > 97 125 Cu 0.08333333333333 0.91666666666667 0.80167334806894 63.546 > 97 126 Cu 0.33333333333333 0.91666666666667 0.80167334806894 63.546 > 97 127 Cu 0.58333333333333 0.91666666666667 0.80167334806894 63.546 > 97 128 Cu 0.83333333333333 0.91666666666667 0.80167334806894 63.546 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 12.3601831 -0.0000000 0.0000000 0.0000000 12.3601831 0.0000000 0.0000000 0.0000000 11.1149754-------------------------- Born effective charges -------------------------- 1 S -2.8110086 0.0000000 0.0000000 0.0000000 -2.8110086 0.0000000 0.0000000 0.0000000 -1.6694893 2 S -2.7489937 -0.0000000 0.0000000 0.0000000 -2.7489937 0.0000000 0.0000000 0.0000000 -1.9379201 3 Sc 4.9215560 0.0000000 0.0000000 0.0000000 4.9215560 0.0000000 0.0000000 0.0000000 3.0523104 4 Cu 0.6384463 0.0000000 0.0000000 0.0000000 0.6384463 0.0000000 0.0000000 0.0000000 0.5550991----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000207 (zzz) 0.00000207 (zzz) 0.00000207 (zzz)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 16 16 8 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.01, Number of G-points: 311, Lambda: 0.36Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/213) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 213Calculating 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 3.233 ( 0.000 0.000 -0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 -0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 8.190 ( 0.000 0.000 -0.000) 0.000 8.190 ( 0.000 0.000 0.000) 0.000 8.731 ( 0.000 0.000 -0.000) 0.000 11.189 ( 0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/213) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.545 ( 24.562 14.181 5.653) 28.919 0.669 ( 28.790 16.622 3.495) 33.427 1.247 ( 53.176 30.701 -4.327) 61.555 3.242 ( 0.844 0.487 -0.334) 1.031 3.453 ( 6.125 3.536 -0.641) 7.102 5.814 ( 0.799 0.462 -0.003) 0.923 7.369 ( 0.243 0.140 0.085) 0.293 8.071 ( 3.248 1.875 0.122) 3.753 8.229 ( 3.346 1.932 -0.228) 3.870 8.680 ( -4.260 -2.459 -1.021) 5.024 10.368 ( -3.631 -2.096 -1.243) 4.373 11.189 ( 0.052 0.030 2.263) 2.264======================= Grid point 2 (3/213) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.104 ( 25.091 14.486 7.297) 29.877 1.278 ( 24.931 14.394 3.879) 29.048 2.338 ( 41.947 24.218 -3.197) 48.542 3.276 ( 2.329 1.345 -0.446) 2.726 3.668 ( 13.580 7.840 -1.954) 15.802 5.842 ( 1.765 1.019 -0.227) 2.051 7.376 ( 0.360 0.208 0.170) 0.448 8.130 ( -0.050 -0.029 -1.640) 1.641 8.334 ( 5.832 3.367 -0.570) 6.758 8.578 ( -2.980 -1.720 0.079) 3.441 10.264 ( -5.055 -2.918 -2.079) 6.196 11.191 ( 0.123 0.071 3.745) 3.747======================= Grid point 3 (4/213) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.670 ( 25.011 14.440 9.006) 30.252 1.777 ( 19.119 11.038 4.056) 22.446 3.056 ( 21.272 12.282 -1.100) 24.588 3.354 ( 4.814 2.779 -0.193) 5.562 4.093 ( 23.433 13.529 -3.428) 27.274 5.901 ( 3.715 2.145 -1.030) 4.411 7.383 ( 0.124 0.072 0.171) 0.223 7.999 ( -10.683 -6.168 -4.239) 13.044 8.482 ( 7.024 4.055 -0.922) 8.163 8.607 ( 4.548 2.626 2.214) 5.699 10.167 ( -2.960 -1.709 -2.729) 4.374 11.194 ( 0.058 0.034 4.559) 4.560======================= Grid point 4 (5/213) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.133 ( 12.515 7.225 3.630) 14.900 2.223 ( 23.903 13.801 10.215) 29.431 3.367 ( 8.387 4.842 -0.143) 9.685 3.496 ( 7.723 4.459 0.394) 8.926 4.592 ( 17.482 10.093 -2.246) 20.311 6.035 ( 8.953 5.169 -2.712) 10.688 7.380 ( -0.356 -0.206 0.042) 0.414 7.732 ( -11.371 -6.565 -5.135) 14.099 8.640 ( 6.773 3.910 -1.091) 7.896 8.706 ( 3.129 1.807 2.356) 4.314 10.152 ( 1.745 1.008 -3.247) 3.822 11.191 ( -0.334 -0.193 5.059) 5.074======================= Grid point 5 (6/213) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.350 ( 6.992 4.037 2.689) 8.509 2.739 ( 21.733 12.547 10.663) 27.266 3.492 ( 3.491 2.016 0.422) 4.054 3.692 ( 9.298 5.368 0.932) 10.777 4.797 ( 0.828 0.478 -1.103) 1.460 6.303 ( 13.502 7.795 -3.138) 15.903 7.367 ( -0.830 -0.479 -0.127) 0.967 7.548 ( -3.786 -2.186 -6.604) 7.920 8.726 ( -1.494 -0.863 2.347) 2.913 8.778 ( 5.379 3.106 -1.005) 6.292 10.239 ( 5.568 3.215 -3.499) 7.320 11.176 ( -1.116 -0.644 5.331) 5.485======================= Grid point 6 (7/213) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.464 ( 3.453 1.994 1.666) 4.322 3.188 ( 17.349 10.017 9.692) 22.255 3.554 ( 2.955 1.706 1.573) 3.757 3.896 ( 8.344 4.818 0.998) 9.687 4.685 ( -9.376 -5.413 -2.747) 11.170 6.560 ( 8.031 4.636 -0.790) 9.306 7.344 ( -1.092 -0.630 -0.199) 1.276 7.598 ( 8.263 4.771 -8.517) 12.789 8.642 ( -5.817 -3.358 2.926) 7.326 8.879 ( 3.517 2.030 -0.736) 4.127 10.378 ( 6.252 3.610 -3.445) 8.000 11.141 ( -1.935 -1.117 5.094) 5.562======================= Grid point 7 (8/213) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.516 ( 1.384 0.799 0.777) 1.777 3.432 ( 3.630 2.096 3.104) 5.216 3.723 ( 12.922 7.460 6.862) 16.423 4.050 ( 4.960 2.864 0.607) 5.760 4.425 ( -12.860 -7.425 -5.234) 15.744 6.667 ( 2.297 1.326 0.364) 2.677 7.321 ( -0.839 -0.484 -0.137) 0.978 7.871 ( 14.309 8.262 -8.193) 18.443 8.466 ( -9.782 -5.648 4.282) 12.080 8.937 ( 1.693 0.977 -0.382) 1.992 10.500 ( 4.197 2.423 -2.539) 5.471 11.095 ( -1.839 -1.061 3.553) 4.139======================= Grid point 8 (9/213) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 298Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.531 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.968 ( -0.000 -0.000 -0.000) 0.000 4.107 ( 0.000 0.000 -0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 7.311 ( 0.000 0.000 0.000) 0.000 8.153 ( -0.000 -0.000 0.000) 0.000 8.241 ( 0.000 0.000 -0.000) 0.000 8.956 ( 0.000 0.000 -0.000) 0.000 10.550 ( 0.000 0.000 0.000) 0.000 11.072 ( 0.000 0.000 -0.000) 0.000======================= Grid point 18 (10/213) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.902 ( 13.304 23.044 0.000) 26.609 1.212 ( 17.084 29.591 0.000) 34.169 2.045 ( 26.028 45.081 0.000) 52.055 3.264 ( 1.112 1.927 0.000) 2.225 3.590 ( 6.264 10.849 0.000) 12.528 5.833 ( 0.844 1.462 0.000) 1.688 7.373 ( 0.119 0.205 0.000) 0.237 8.124 ( 1.415 2.452 0.000) 2.831 8.309 ( 3.478 6.024 0.000) 6.956 8.603 ( -2.616 -4.530 0.000) 5.231 10.292 ( -3.071 -5.319 0.000) 6.142 11.188 ( -0.082 -0.142 0.000) 0.164======================= Grid point 19 (11/213) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.387 ( 19.969 16.883 3.774) 26.421 1.750 ( 13.297 27.602 3.123) 30.797 2.827 ( 23.322 23.342 -1.150) 33.017 3.324 ( 2.932 3.854 -0.163) 4.845 3.901 ( 15.563 16.278 -1.689) 22.584 5.875 ( 2.130 2.475 -0.346) 3.283 7.376 ( 0.244 -0.289 0.072) 0.385 8.095 ( -5.586 -3.961 -2.001) 7.134 8.449 ( 4.557 7.920 -0.473) 9.150 8.568 ( 2.026 1.350 1.048) 2.650 10.184 ( -2.973 -4.776 -1.357) 5.787 11.184 ( 0.164 -0.836 2.344) 2.494======================= Grid point 20 (12/213) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.875 ( 20.264 11.514 5.357) 23.914 2.197 ( 9.883 24.650 4.942) 27.013 3.257 ( 11.279 8.118 -0.403) 13.902 3.446 ( 5.350 6.906 0.229) 8.738 4.386 ( 19.733 15.253 -2.346) 25.051 5.969 ( 5.293 5.264 -1.464) 7.607 7.371 ( 0.047 -1.319 -0.086) 1.323 7.890 ( -11.727 -4.468 -3.658) 13.072 8.595 ( 4.311 5.298 -0.255) 6.835 8.673 ( 4.652 5.663 1.466) 7.474 10.125 ( 0.574 -2.235 -2.328) 3.278 11.176 ( 0.432 -1.853 3.686) 4.148======================= Grid point 21 (13/213) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.251 ( 12.338 7.534 4.046) 15.012 2.599 ( 12.620 20.500 7.390) 25.182 3.440 ( 5.352 3.001 0.026) 6.136 3.632 ( 6.869 9.446 0.924) 11.716 4.736 ( 8.449 4.186 -1.109) 9.494 6.180 ( 10.918 9.682 -2.858) 14.870 7.351 ( 0.025 -2.624 -0.703) 2.717 7.675 ( -10.095 0.821 -4.606) 11.126 8.673 ( 2.647 -2.061 1.374) 3.625 8.808 ( 2.030 9.803 -0.028) 10.011 10.168 ( 5.077 0.844 -2.962) 5.938 11.160 ( 0.406 -2.987 4.491) 5.409======================= Grid point 22 (14/213) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.449 ( 4.087 6.264 2.265) 7.815 3.017 ( 15.582 14.597 8.684) 23.050 3.523 ( 2.653 1.357 0.700) 3.061 3.848 ( 6.535 10.531 1.266) 12.458 4.760 ( -4.298 -3.577 -1.443) 5.775 6.468 ( 10.083 8.628 -1.854) 13.400 7.340 ( 1.334 -1.173 -1.266) 2.181 7.597 ( -2.362 5.995 -6.240) 8.970 8.645 ( -1.002 -6.191 2.399) 6.715 8.923 ( -0.292 10.433 -0.507) 10.449 10.293 ( 7.161 2.315 -3.251) 8.198 11.130 ( 0.003 -3.964 4.826) 6.245======================= Grid point 23 (15/213) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.538 ( 0.227 5.356 1.166) 5.486 3.357 ( 9.643 6.215 5.960) 12.928 3.607 ( 7.055 4.315 3.466) 8.967 4.034 ( 3.615 8.663 0.955) 9.436 4.581 ( -11.026 -3.914 -3.422) 12.190 6.640 ( 3.539 3.498 -0.023) 4.975 7.352 ( -0.919 1.544 -0.340) 1.829 7.736 ( 9.820 8.504 -8.272) 15.401 8.523 ( -5.074 -8.084 3.620) 10.208 8.999 ( -2.297 9.683 -0.411) 9.960 10.432 ( 6.300 1.869 -3.007) 7.226 11.085 ( -0.265 -4.398 4.260) 6.129======================= Grid point 24 (16/213) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.572 ( -1.735 4.608 0.360) 4.937 3.449 ( 1.158 -0.035 1.066) 1.575 3.856 ( 12.599 5.296 5.759) 14.831 4.095 ( -2.807 -0.742 -1.409) 3.227 4.378 ( -11.050 5.663 -2.884) 12.747 6.689 ( 0.533 0.912 0.185) 1.073 7.345 ( -1.938 2.678 -0.054) 3.306 8.027 ( 13.500 7.288 -7.171) 16.934 8.318 ( -9.191 -8.935 5.237) 13.847 9.035 ( -3.986 8.723 -0.150) 9.592 10.524 ( 3.073 -0.025 -1.405) 3.379 11.046 ( 0.741 -3.837 1.890) 4.341======================= Grid point 35 (17/213) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.754 ( 11.433 19.803 0.000) 22.867 2.253 ( 13.353 23.129 0.000) 26.707 3.189 ( 7.855 13.605 0.000) 15.710 3.436 ( 4.509 7.810 0.000) 9.018 4.284 ( 12.258 21.232 0.000) 24.516 5.951 ( 3.344 5.793 0.000) 6.689 7.363 ( -0.636 -1.101 0.000) 1.271 7.978 ( -4.343 -7.523 0.000) 8.686 8.582 ( 2.135 3.698 0.000) 4.270 8.667 ( 5.483 9.497 0.000) 10.966 10.104 ( -1.564 -2.708 0.000) 3.127 11.160 ( -0.905 -1.567 0.000) 1.809======================= Grid point 36 (18/213) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.128 ( 12.561 13.726 2.288) 18.746 2.647 ( 8.566 20.619 2.334) 22.449 3.386 ( 5.303 5.494 -0.110) 7.637 3.625 ( 6.476 11.365 0.512) 13.090 4.637 ( 9.517 9.464 -0.642) 13.437 6.123 ( 7.797 10.743 -1.089) 13.319 7.331 ( -0.886 -2.708 -0.385) 2.875 7.833 ( -6.808 -1.412 -1.914) 7.212 8.617 ( 1.172 -1.815 0.839) 2.318 8.870 ( 4.572 12.657 -0.024) 13.457 10.099 ( 2.729 0.037 -1.225) 2.991 11.124 ( -0.459 -3.339 1.824) 3.832======================= Grid point 37 (19/213) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.418 ( 8.168 9.007 2.483) 12.410 2.972 ( 8.785 17.012 4.194) 19.600 3.491 ( 3.026 2.283 0.168) 3.794 3.864 ( 6.416 14.069 1.172) 15.507 4.761 ( 0.943 -0.968 -0.573) 1.468 6.399 ( 9.841 12.048 -1.635) 15.642 7.298 ( 0.849 -2.324 -1.374) 2.831 7.741 ( -5.917 5.230 -3.471) 8.626 8.586 ( 0.009 -6.567 1.842) 6.821 9.049 ( 0.810 14.253 -0.172) 14.277 10.190 ( 6.583 1.571 -2.127) 7.094 11.080 ( 0.049 -5.051 3.062) 5.907======================= Grid point 38 (20/213) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.582 ( 2.497 6.965 1.543) 7.558 3.269 ( 9.245 10.293 4.870) 14.667 3.558 ( 3.373 2.729 1.197) 4.501 4.084 ( 3.166 12.369 1.061) 12.812 4.697 ( -5.452 -1.341 -1.364) 5.778 6.621 ( 4.512 6.668 -0.580) 8.072 7.335 ( 3.990 0.527 -1.614) 4.336 7.749 ( -0.648 8.976 -5.644) 10.623 8.494 ( -1.790 -9.037 3.103) 9.721 9.172 ( -2.974 14.715 -0.190) 15.014 10.329 ( 7.442 1.363 -2.580) 7.993 11.029 ( 0.411 -6.158 3.567) 7.128======================= Grid point 39 (21/213) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.655 ( -1.035 6.165 0.682) 6.288 3.420 ( 2.594 0.920 1.882) 3.334 3.718 ( 9.763 6.188 3.967) 12.221 4.163 ( -3.494 2.630 -0.869) 4.458 4.613 ( -7.581 9.102 -1.284) 11.914 6.695 ( 0.355 2.232 0.001) 2.260 7.393 ( 0.519 2.227 -0.379) 2.318 7.906 ( 8.391 8.241 -7.213) 13.796 8.348 ( -4.976 -9.388 4.697) 11.617 9.239 ( -5.830 14.408 -0.114) 15.543 10.449 ( 5.559 -0.191 -2.094) 5.943 10.979 ( 1.089 -6.207 2.739) 6.871======================= Grid point 40 (22/213) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.675 ( -3.105 5.379 -0.000) 6.211 3.439 ( 0.529 -0.916 -0.000) 1.058 3.887 ( 1.610 -2.789 0.000) 3.221 4.088 ( -1.622 2.809 -0.000) 3.244 4.604 ( -8.546 14.801 0.000) 17.091 6.706 ( -0.553 0.957 -0.000) 1.106 7.405 ( -1.564 2.709 0.000) 3.128 8.137 ( 2.497 -4.325 -0.000) 4.994 8.148 ( -0.202 0.351 0.000) 0.405 9.259 ( -7.866 13.624 -0.000) 15.731 10.498 ( 1.563 -2.706 -0.000) 3.125 10.955 ( 2.964 -5.134 0.000) 5.928======================= Grid point 53 (23/213) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.385 ( 7.010 12.142 0.000) 14.020 2.993 ( 8.696 15.061 0.000) 17.391 3.475 ( 2.085 3.611 0.000) 4.169 3.883 ( 8.337 14.440 0.000) 16.674 4.742 ( 0.963 1.669 0.000) 1.927 6.374 ( 8.111 14.048 0.000) 16.222 7.279 ( -1.226 -2.124 0.000) 2.452 7.829 ( 0.492 0.853 0.000) 0.985 8.546 ( -2.975 -5.153 0.000) 5.950 9.123 ( 7.252 12.561 0.000) 14.504 10.134 ( 2.044 3.540 0.000) 4.087 11.051 ( -2.316 -4.012 0.000) 4.633======================= Grid point 54 (24/213) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.587 ( 4.979 7.987 0.890) 9.454 3.247 ( 6.322 10.843 1.577) 12.650 3.538 ( 2.313 2.939 0.295) 3.752 4.145 ( 5.065 12.891 0.473) 13.859 4.741 ( -0.593 0.583 -0.236) 0.864 6.617 ( 5.434 9.418 -0.374) 10.880 7.273 ( 2.434 0.007 -0.965) 2.619 7.860 ( -1.159 6.560 -2.251) 7.032 8.431 ( -2.171 -8.770 1.583) 9.172 9.338 ( 2.095 14.703 0.011) 14.851 10.229 ( 5.368 2.354 -1.083) 5.960 10.973 ( -1.261 -5.688 1.413) 5.995======================= Grid point 55 (25/213) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.709 ( 1.668 5.860 0.741) 6.138 3.390 ( 2.622 2.420 1.427) 3.843 3.649 ( 5.933 6.189 1.662) 8.733 4.245 ( -2.516 2.824 -0.508) 3.816 4.789 ( -0.680 11.709 0.038) 11.729 6.722 ( 0.165 3.686 -0.150) 3.693 7.352 ( 5.013 0.862 -1.102) 5.205 7.921 ( 0.284 7.708 -4.708) 9.037 8.311 ( -1.748 -8.742 3.618) 9.621 9.476 ( -3.362 15.793 0.055) 16.147 10.343 ( 6.199 0.041 -1.628) 6.410 10.903 ( 0.107 -6.382 1.990) 6.686======================= Grid point 56 (26/213) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.763 ( -1.179 4.679 0.261) 4.832 3.418 ( 0.792 -0.746 0.463) 1.183 3.810 ( 5.802 2.563 1.660) 6.556 4.174 ( -5.128 0.535 -1.117) 5.275 4.889 ( -5.689 16.616 0.160) 17.563 6.732 ( -1.130 1.716 -0.076) 2.056 7.419 ( 2.040 -0.125 -0.314) 2.068 8.013 ( 4.773 0.430 -4.481) 6.561 8.207 ( -3.574 -2.441 3.855) 5.796 9.538 ( -7.242 15.580 0.032) 17.181 10.421 ( 4.102 -2.658 -0.887) 4.968 10.858 ( 1.858 -5.756 1.040) 6.137======================= Grid point 70 (27/213) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.721 ( 3.268 5.661 0.000) 6.536 3.381 ( 1.757 3.043 0.000) 3.514 3.630 ( 3.780 6.548 0.000) 7.561 4.283 ( 0.518 0.897 0.000) 1.036 4.853 ( 6.277 10.872 0.000) 12.554 6.743 ( 2.026 3.510 0.000) 4.053 7.302 ( 1.553 2.690 0.000) 3.106 7.973 ( 2.349 4.068 0.000) 4.697 8.272 ( -3.704 -6.416 0.000) 7.408 9.597 ( 6.479 11.222 0.000) 12.958 10.280 ( 1.563 2.708 0.000) 3.127 10.868 ( -2.781 -4.816 0.000) 5.561======================= Grid point 71 (28/213) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.804 ( 1.092 3.795 0.185) 3.953 3.403 ( 0.296 -0.365 0.253) 0.534 3.760 ( 4.106 4.525 0.635) 6.143 4.244 ( -3.021 -1.270 -0.459) 3.309 5.080 ( 2.682 15.409 0.227) 15.643 6.771 ( -0.908 1.580 -0.072) 1.824 7.356 ( 3.022 -0.625 -0.386) 3.110 7.981 ( -1.341 -2.658 -1.641) 3.399 8.225 ( 0.411 1.257 1.474) 1.981 9.762 ( -0.980 12.940 0.093) 12.978 10.328 ( 3.256 -1.651 -0.579) 3.696 10.793 ( -0.466 -4.551 0.592) 4.613======================= Grid point 72 (29/213) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.832 ( -1.340 2.321 -0.000) 2.680 3.401 ( 0.446 -0.772 0.000) 0.892 3.824 ( 0.254 -0.441 -0.000) 0.509 4.204 ( -1.110 1.922 -0.000) 2.220 5.185 ( -7.009 12.140 0.000) 14.018 6.767 ( -1.065 1.844 -0.000) 2.129 7.380 ( 1.993 -3.452 -0.000) 3.986 7.947 ( 2.165 -3.750 -0.000) 4.330 8.244 ( -1.788 3.097 0.000) 3.576 9.817 ( -6.981 12.091 -0.000) 13.962 10.349 ( 2.577 -4.464 0.000) 5.154 10.767 ( 1.957 -3.390 0.000) 3.915======================= Grid point 88 (30/213) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.854 ( 0.749 1.297 0.000) 1.497 3.393 ( -0.205 -0.356 0.000) 0.411 3.816 ( 0.777 1.345 0.000) 1.553 4.226 ( -0.245 -0.424 0.000) 0.490 5.312 ( 3.958 6.855 0.000) 7.915 6.790 ( 0.288 0.499 0.000) 0.576 7.332 ( -0.703 -1.218 0.000) 1.406 7.911 ( -1.406 -2.436 0.000) 2.812 8.277 ( 1.167 2.022 0.000) 2.335 9.954 ( 3.386 5.864 0.000) 6.772 10.287 ( -1.081 -1.872 0.000) 2.161 10.733 ( -0.906 -1.569 0.000) 1.812======================= Grid point 271 (31/213) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.556 ( 0.000 0.000 24.930) 24.930 0.556 ( 0.000 -0.000 24.930) 24.930 1.343 ( 0.000 0.000 61.878) 61.878 3.239 ( 0.000 0.000 0.548) 0.548 3.239 ( 0.000 -0.000 0.548) 0.548 5.783 ( 0.000 -0.000 -3.499) 3.499 7.369 ( 0.000 0.000 0.197) 0.197 7.369 ( -0.000 -0.000 0.197) 0.197 8.191 ( 0.000 -0.000 0.032) 0.032 8.191 ( 0.000 -0.000 0.032) 0.032 9.135 ( -0.000 0.000 -7.223) 7.223 11.852 ( 0.000 0.000 1.695) 1.695======================= Grid point 272 (32/213) =======================q-point: ( 0.06 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.915 ( 22.871 13.205 16.552) 31.168 1.007 ( 24.370 14.070 19.118) 34.020 1.646 ( 28.966 16.724 42.079) 53.753 3.242 ( 0.643 0.371 0.317) 0.808 3.406 ( 8.928 5.155 -1.929) 10.488 5.783 ( 0.549 0.317 -3.164) 3.227 7.372 ( 0.264 0.153 0.200) 0.365 7.940 ( 13.535 7.814 -13.016) 20.339 8.225 ( 3.139 1.812 -0.102) 3.626 8.446 ( 12.698 7.331 -12.358) 19.176 9.389 ( 22.203 12.819 -31.839) 40.879 11.633 ( -13.228 -7.637 11.535) 19.141======================= Grid point 273 (33/213) =======================q-point: ( 0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.446 ( 22.832 13.182 10.711) 28.456 1.476 ( 20.003 11.549 21.061) 31.258 2.460 ( 36.639 21.153 15.856) 45.181 3.274 ( 2.429 1.402 0.308) 2.821 3.640 ( 13.049 7.534 -0.312) 15.071 5.807 ( 1.595 0.921 -3.147) 3.647 7.379 ( 0.311 0.179 0.092) 0.370 8.064 ( -0.474 -0.274 -4.399) 4.433 8.325 ( 5.582 3.223 -0.235) 6.450 8.537 ( 1.088 0.628 -3.660) 3.869 9.798 ( 11.262 6.502 -29.944) 32.646 11.398 ( -7.194 -4.154 9.463) 12.592======================= Grid point 274 (34/213) =======================q-point: ( 0.19 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.907 ( 17.594 10.158 7.390) 21.617 1.950 ( 21.959 12.678 14.641) 29.280 3.112 ( 19.718 11.384 6.686) 23.730 3.359 ( 5.274 3.045 0.639) 6.123 4.043 ( 22.571 13.031 -0.681) 26.072 5.859 ( 3.292 1.901 -2.846) 4.749 7.383 ( -0.021 -0.012 -0.109) 0.112 7.923 ( -10.797 -6.233 -2.724) 12.761 8.468 ( 6.861 3.961 -0.320) 7.929 8.614 ( 5.225 3.017 -1.644) 6.253 9.948 ( 3.885 2.243 -15.363) 16.005 11.292 ( -2.757 -1.592 3.705) 4.884======================= Grid point 275 (35/213) =======================q-point: ( 0.25 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.228 ( 10.943 6.318 4.774) 13.508 2.451 ( 22.173 12.802 9.746) 27.395 3.399 ( 7.754 4.477 3.258) 9.528 3.513 ( 8.264 4.771 1.147) 9.612 4.536 ( 17.617 10.171 -2.571) 20.504 5.981 ( 8.359 4.826 -2.235) 9.907 7.377 ( -0.543 -0.313 -0.330) 0.708 7.651 ( -11.887 -6.863 -2.286) 13.915 8.624 ( 6.789 3.920 -0.303) 7.846 8.719 ( 3.285 1.896 -1.175) 3.971 10.032 ( 4.311 2.489 -7.226) 8.774 11.253 ( -1.096 -0.633 0.585) 1.394======================= Grid point 276 (36/213) =======================q-point: ( 0.31 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.410 ( 5.635 3.253 2.749) 7.064 2.934 ( 20.289 11.714 6.607) 24.341 3.519 ( 3.658 2.112 2.145) 4.737 3.717 ( 9.422 5.440 1.324) 10.959 4.739 ( 0.203 0.117 -4.098) 4.105 6.250 ( 14.540 8.395 -1.542) 16.860 7.360 ( -0.945 -0.545 -0.478) 1.191 7.443 ( -5.465 -3.155 -3.030) 7.000 8.747 ( -0.830 -0.479 -0.302) 1.005 8.765 ( 5.549 3.204 -0.191) 6.410 10.152 ( 6.136 3.542 -4.311) 8.294 11.230 ( -1.160 -0.670 -0.293) 1.371======================= Grid point 277 (37/213) =======================q-point: ( 0.38 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.498 ( 2.455 1.418 1.413) 3.168 3.331 ( 13.074 7.548 3.051) 15.402 3.607 ( 6.117 3.531 3.321) 7.805 3.918 ( 7.994 4.615 0.990) 9.283 4.597 ( -11.292 -6.520 -5.205) 14.040 6.545 ( 9.706 5.604 -0.482) 11.218 7.337 ( -1.070 -0.618 -0.497) 1.331 7.452 ( 6.921 3.996 -4.785) 9.315 8.686 ( -4.475 -2.584 1.241) 5.315 8.870 ( 3.761 2.171 -0.035) 4.343 10.294 ( 6.200 3.580 -4.115) 8.258 11.194 ( -2.161 -1.248 -0.193) 2.503======================= Grid point 278 (38/213) =======================q-point: ( 0.44 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.531 ( 0.639 0.369 0.566) 0.930 3.459 ( 0.697 0.402 -0.485) 0.940 3.857 ( 13.363 7.715 4.844) 16.172 4.061 ( 4.400 2.541 0.418) 5.098 4.293 ( -14.268 -8.238 -6.515) 17.717 6.669 ( 2.161 1.248 -0.228) 2.505 7.315 ( -0.723 -0.417 -0.404) 0.927 7.723 ( 15.285 8.825 -5.389) 18.454 8.547 ( -7.923 -4.574 3.291) 9.723 8.934 ( 1.976 1.141 0.142) 2.287 10.421 ( 4.846 2.798 -4.596) 7.241 11.132 ( -3.270 -1.888 -0.235) 3.784======================= Grid point 279 (39/213) =======================q-point: (-0.50 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.531 ( -0.642 -0.371 -0.037) 0.742 3.438 ( -2.320 -1.339 -2.446) 3.627 3.885 ( -13.461 -7.772 -5.552) 16.505 4.106 ( -0.539 -0.311 -0.111) 0.632 4.232 ( 11.587 6.690 2.236) 13.565 6.682 ( -0.486 -0.281 -0.697) 0.895 7.308 ( 0.126 0.073 -0.284) 0.319 8.071 ( 14.484 8.362 -4.808) 17.402 8.332 ( -10.877 -6.280 5.618) 13.759 8.960 ( 0.325 0.188 0.374) 0.530 10.505 ( 2.346 1.354 -4.099) 4.913 11.055 ( -3.295 -1.902 -1.562) 4.113======================= Grid point 281 (40/213) =======================q-point: (-0.44 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.501 ( -2.023 -1.168 -0.543) 2.399 3.313 ( -10.750 -6.206 -8.122) 14.834 3.614 ( -7.661 -4.423 -2.786) 9.274 4.038 ( -5.314 -3.068 -0.433) 6.152 4.499 ( 11.010 6.356 1.699) 12.826 6.655 ( -1.956 -1.129 -0.679) 2.358 7.321 ( 0.917 0.530 -0.205) 1.079 8.046 ( -12.621 -7.287 7.472) 16.377 8.373 ( 10.733 6.197 -3.946) 13.006 8.949 ( -1.347 -0.777 0.676) 1.695 10.513 ( -1.840 -1.062 -1.649) 2.689 11.000 ( -1.249 -0.721 -4.761) 4.974======================= Grid point 282 (41/213) =======================q-point: (-0.38 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.435 ( -4.071 -2.351 -0.932) 4.793 2.969 ( -18.014 -10.401 -9.838) 23.010 3.531 ( -1.647 -0.951 -0.768) 2.051 3.880 ( -8.339 -4.814 -0.427) 9.638 4.706 ( 6.873 3.968 -0.738) 7.971 6.576 ( -5.808 -3.353 0.686) 6.742 7.344 ( 1.075 0.621 -0.195) 1.257 7.789 ( -8.791 -5.076 8.774) 13.418 8.565 ( 6.162 3.558 -4.176) 8.250 8.898 ( -3.214 -1.856 0.990) 3.841 10.425 ( -5.595 -3.230 0.572) 6.486 10.999 ( 0.873 0.504 -7.455) 7.523======================= Grid point 283 (42/213) =======================q-point: (-0.31 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.309 ( -7.353 -4.245 -0.940) 8.543 2.541 ( -19.628 -11.332 -6.753) 23.649 3.490 ( -2.591 -1.496 -0.041) 2.992 3.681 ( -8.869 -5.120 -0.050) 10.241 4.779 ( -1.234 -0.712 -2.766) 3.112 6.371 ( -12.024 -6.942 3.065) 14.219 7.365 ( 0.718 0.415 -0.258) 0.868 7.706 ( 1.988 1.148 7.861) 8.189 8.649 ( 1.227 0.708 -4.835) 5.038 8.803 ( -5.220 -3.014 1.205) 6.147 10.283 ( -6.547 -3.780 0.251) 7.564 11.028 ( 1.565 0.904 -7.684) 7.894======================= Grid point 284 (43/213) =======================q-point: (-0.25 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.092 ( -12.139 -7.009 -0.063) 14.017 2.098 ( -19.395 -11.198 -0.121) 22.396 3.388 ( -7.177 -4.144 1.374) 8.400 3.498 ( -7.155 -4.131 0.497) 8.277 4.609 ( -14.435 -8.334 -1.101) 16.704 6.093 ( -11.117 -6.418 2.652) 13.108 7.376 ( 0.249 0.144 -0.337) 0.443 7.855 ( 10.041 5.797 6.105) 13.103 8.621 ( -3.446 -1.990 -5.630) 6.894 8.666 ( -6.853 -3.957 1.211) 8.006 10.145 ( -5.531 -3.194 -3.992) 7.532 11.071 ( 2.439 1.408 -5.249) 5.957======================= Grid point 285 (44/213) =======================q-point: (-0.19 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.681 ( -17.310 -9.994 10.857) 22.746 1.756 ( -17.607 -10.165 2.203) 20.450 3.122 ( -17.899 -10.334 4.289) 21.108 3.366 ( -4.485 -2.590 0.870) 5.252 4.165 ( -22.595 -13.045 2.888) 26.250 5.905 ( -5.665 -3.270 -0.499) 6.560 7.377 ( -0.102 -0.059 -0.311) 0.333 8.086 ( 8.117 4.686 3.476) 9.996 8.503 ( -7.342 -4.239 0.966) 8.533 8.525 ( -3.510 -2.027 -5.421) 6.769 10.022 ( -6.178 -3.567 -14.718) 16.356 11.151 ( 5.114 2.952 0.723) 5.949======================= Grid point 286 (45/213) =======================q-point: (-0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.307 ( -21.835 -12.606 6.353) 26.001 1.330 ( -13.859 -8.001 24.809) 29.522 2.523 ( -34.921 -20.161 13.089) 42.394 3.291 ( -2.323 -1.341 0.957) 2.848 3.712 ( -16.229 -9.370 2.144) 18.862 5.818 ( -2.462 -1.421 -2.531) 3.806 7.373 ( -0.218 -0.126 -0.135) 0.285 8.117 ( -4.757 -2.746 -3.392) 6.456 8.347 ( -6.221 -3.592 0.570) 7.206 8.540 ( 3.368 1.944 -2.896) 4.848 9.814 ( -13.749 -7.938 -31.890) 35.623 11.320 ( 10.218 5.899 9.226) 14.977======================= Grid point 287 (46/213) =======================q-point: (-0.06 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.811 ( -20.574 -11.878 14.458) 27.810 1.014 ( -17.527 -10.119 27.262) 33.953 1.687 ( -32.829 -18.954 37.192) 53.105 3.255 ( -1.081 -0.624 0.814) 1.490 3.420 ( -10.765 -6.215 -2.019) 12.593 5.784 ( -0.694 -0.400 -3.094) 3.196 7.369 ( -0.109 -0.063 0.078) 0.148 7.937 ( -13.596 -7.849 -12.908) 20.324 8.234 ( -3.617 -2.088 0.227) 4.182 8.476 ( -14.834 -8.564 -12.391) 21.141 9.374 ( -21.752 -12.558 -32.609) 41.161 11.614 ( 15.188 8.769 11.946) 21.219======================= Grid point 289 (47/213) =======================q-point: ( 0.06 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( 15.103 17.176 19.028) 29.752 1.314 ( 18.000 18.670 15.201) 30.060 2.256 ( 18.550 38.694 19.308) 47.055 3.272 ( 0.524 2.421 0.712) 2.578 3.590 ( 5.062 13.516 0.270) 14.436 5.802 ( 0.681 1.748 -2.994) 3.533 7.374 ( 0.320 0.065 0.099) 0.341 8.072 ( 1.797 5.420 -5.189) 7.716 8.309 ( 2.825 6.304 0.066) 6.909 8.544 ( -1.256 0.231 -4.549) 4.725 9.715 ( 8.981 15.713 -35.086) 39.478 11.416 ( -3.737 -11.839 11.084) 16.643======================= Grid point 290 (48/213) =======================q-point: ( 0.12 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.654 ( 18.275 11.369 17.902) 27.995 1.845 ( 17.390 21.451 5.721) 28.200 2.910 ( 19.944 21.434 8.757) 30.559 3.332 ( 2.860 4.500 0.849) 5.399 3.886 ( 13.000 17.663 0.568) 21.939 5.843 ( 1.671 3.003 -2.655) 4.343 7.378 ( 0.197 -0.353 0.079) 0.413 8.046 ( -7.605 -1.884 -2.525) 8.232 8.441 ( 4.068 7.868 -0.309) 8.862 8.559 ( 3.766 1.894 -1.978) 4.657 9.909 ( 3.703 4.430 -20.218) 21.026 11.286 ( -1.241 -6.567 5.257) 8.503======================= Grid point 291 (49/213) =======================q-point: ( 0.19 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.064 ( 16.987 8.904 10.760) 21.991 2.306 ( 14.270 19.646 4.990) 24.790 3.293 ( 10.319 7.003 3.692) 13.006 3.465 ( 5.707 7.737 1.481) 9.727 4.343 ( 18.230 15.909 -1.351) 24.234 5.931 ( 4.289 5.905 -2.044) 7.579 7.368 ( -0.322 -1.709 -0.228) 1.754 7.830 ( -13.045 -2.841 -1.789) 13.470 8.586 ( 4.464 6.179 -0.423) 7.634 8.678 ( 4.879 4.803 -1.226) 6.955 9.985 ( 3.233 1.686 -9.663) 10.328 11.230 ( 0.579 -4.488 1.116) 4.661======================= Grid point 292 (50/213) =======================q-point: ( 0.25 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.357 ( 8.221 7.209 5.201) 12.108 2.740 ( 16.870 15.642 5.233) 23.594 3.461 ( 5.381 2.368 1.875) 6.171 3.661 ( 6.931 10.026 1.752) 12.314 4.686 ( 8.141 4.567 -3.337) 9.913 6.131 ( 10.199 10.497 -1.536) 14.716 7.329 ( -0.787 -4.231 -1.276) 4.488 7.612 ( -11.264 2.610 -1.278) 11.633 8.683 ( 3.288 -0.903 -0.215) 3.417 8.802 ( 1.815 9.270 -0.675) 9.470 10.079 ( 5.674 2.369 -4.942) 7.888 11.205 ( 1.103 -4.190 -0.398) 4.351======================= Grid point 293 (51/213) =======================q-point: ( 0.31 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.503 ( 2.137 5.978 2.489) 6.819 3.160 ( 16.374 10.969 4.160) 20.143 3.547 ( 3.806 1.145 1.549) 4.266 3.878 ( 6.149 10.697 1.467) 12.425 4.699 ( -5.801 -3.446 -4.117) 7.904 6.435 ( 11.439 9.723 -1.092) 15.053 7.292 ( 2.038 -3.026 -2.963) 4.700 7.519 ( -5.538 7.455 -1.106) 9.352 8.679 ( -0.042 -5.130 0.816) 5.195 8.914 ( -0.286 10.592 -0.297) 10.600 10.214 ( 6.862 2.771 -3.871) 8.351 11.178 ( 0.576 -4.542 -0.421) 4.598======================= Grid point 294 (52/213) =======================q-point: ( 0.38 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.564 ( -0.841 5.099 1.209) 5.307 3.427 ( 5.063 2.366 0.724) 5.635 3.690 ( 11.859 4.833 3.502) 13.276 4.053 ( 2.760 7.836 0.715) 8.339 4.489 ( -13.290 -2.710 -4.829) 14.397 6.635 ( 4.331 3.448 -0.429) 5.553 7.328 ( 1.409 0.738 -1.948) 2.515 7.605 ( 7.020 9.908 -3.538) 12.648 8.589 ( -3.670 -6.642 2.548) 8.005 8.994 ( -2.120 9.839 -0.066) 10.065 10.351 ( 6.193 2.119 -4.324) 7.845 11.132 ( -0.620 -4.930 -0.053) 4.969======================= Grid point 295 (53/213) =======================q-point: ( 0.44 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.582 ( -2.525 4.484 0.498) 5.170 3.452 ( -0.640 -0.957 -1.048) 1.557 3.932 ( 6.285 -1.333 0.229) 6.429 4.060 ( -2.833 -1.324 -0.779) 3.223 4.324 ( -7.283 11.355 -1.943) 13.629 6.684 ( 0.355 0.446 -0.632) 0.851 7.338 ( -1.441 2.501 -0.622) 2.953 7.898 ( 14.454 8.398 -4.786) 17.388 8.425 ( -7.698 -7.346 4.761) 11.657 9.035 ( -3.696 8.790 0.134) 9.536 10.456 ( 4.443 0.778 -4.602) 6.444 11.063 ( -1.572 -4.897 -0.389) 5.158======================= Grid point 296 (54/213) =======================q-point: (-0.50 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.568 ( -3.890 3.814 0.022) 5.448 3.401 ( -4.455 -2.352 -3.982) 6.421 3.731 ( -11.927 -6.818 -4.985) 14.615 4.111 ( -1.807 1.890 0.313) 2.633 4.426 ( 4.736 10.893 1.342) 11.954 6.677 ( -1.193 -0.084 -0.879) 1.484 7.341 ( -1.155 2.835 -0.358) 3.082 8.170 ( -3.738 -2.906 1.800) 5.065 8.225 ( 6.033 0.367 0.770) 6.093 9.041 ( -5.179 7.747 0.357) 9.325 10.505 ( 1.256 -1.385 -3.220) 3.724 10.996 ( -0.864 -3.899 -2.525) 4.725======================= Grid point 297 (55/213) =======================q-point: (-0.44 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.521 ( -5.589 2.623 -0.295) 6.181 3.192 ( -15.916 -5.043 -8.770) 18.859 3.557 ( -3.507 -1.777 -1.352) 4.157 4.017 ( -9.715 0.883 -0.550) 9.771 4.623 ( 7.468 5.628 0.424) 9.361 6.636 ( -3.697 -0.785 -0.360) 3.796 7.350 ( -0.583 1.556 -0.376) 1.704 7.923 ( -11.697 -4.302 8.518) 15.096 8.441 ( 10.359 0.837 -3.888) 11.096 9.010 ( -6.829 6.543 0.566) 9.475 10.462 ( -3.075 -4.135 -0.528) 5.180 10.971 ( 1.427 -2.111 -5.804) 6.339======================= Grid point 298 (56/213) =======================q-point: (-0.38 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.420 ( -8.319 -0.025 -0.191) 8.321 2.831 ( -20.974 -2.602 -7.928) 22.573 3.512 ( -1.634 -1.047 -0.502) 2.005 3.829 ( -11.987 -0.539 -0.384) 12.005 4.755 ( 3.594 0.823 -1.899) 4.147 6.506 ( -9.887 -3.788 1.559) 10.702 7.349 ( 0.435 -0.963 -0.188) 1.074 7.759 ( -5.422 2.582 8.322) 10.262 8.576 ( 6.142 -1.754 -4.063) 7.570 8.935 ( -8.662 4.888 0.638) 9.966 10.336 ( -5.428 -5.799 0.502) 7.959 10.993 ( 2.594 -0.797 -7.254) 7.745======================= Grid point 299 (57/213) =======================q-point: (-0.31 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( -13.263 -4.922 1.492) 14.226 2.464 ( -22.433 3.433 -4.652) 23.166 3.451 ( -4.322 -2.485 0.662) 5.029 3.623 ( -10.886 -1.057 0.141) 10.938 4.722 ( -6.440 -4.837 -2.562) 8.452 6.244 ( -13.736 -5.896 2.954) 15.237 7.358 ( 1.599 -1.063 -0.055) 1.921 7.796 ( 3.682 6.706 6.381) 9.963 8.614 ( 1.052 -2.916 -4.375) 5.362 8.812 ( -10.259 2.730 0.445) 10.626 10.187 ( -4.970 -5.957 -1.424) 7.887 11.037 ( 2.813 0.469 -6.231) 6.852======================= Grid point 300 (58/213) =======================q-point: (-0.25 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.895 ( -17.867 -4.962 7.653) 20.060 2.125 ( -24.079 5.569 -1.279) 24.748 3.293 ( -10.966 -4.938 2.507) 12.285 3.453 ( -8.085 -0.850 0.752) 8.164 4.422 ( -19.957 -9.693 0.544) 22.193 5.993 ( -9.157 -3.850 0.888) 9.973 7.372 ( 0.761 -0.430 -0.072) 0.877 7.975 ( 9.213 4.724 4.124) 11.144 8.562 ( -3.634 -2.220 -4.305) 6.055 8.649 ( -10.609 0.732 0.048) 10.634 10.061 ( -3.748 -5.081 -7.927) 10.135 11.104 ( 3.761 2.256 -2.469) 5.033======================= Grid point 301 (59/213) =======================q-point: (-0.19 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.556 ( -18.355 -0.674 17.987) 25.708 1.737 ( -27.944 5.032 2.437) 28.497 2.928 ( -26.749 -7.628 7.334) 28.766 3.337 ( -4.733 -0.711 0.989) 4.888 3.948 ( -22.090 -8.155 2.620) 23.692 5.859 ( -4.220 -1.562 -1.819) 4.853 7.375 ( 0.012 -0.064 -0.017) 0.067 8.120 ( 3.589 -1.414 -0.033) 3.858 8.453 ( -8.288 -1.014 -0.588) 8.371 8.525 ( -2.087 1.351 -2.439) 3.483 9.938 ( -6.757 -3.880 -20.467) 21.900 11.220 ( 6.854 3.920 4.256) 8.969======================= Grid point 306 (60/213) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.900 ( 13.821 13.669 12.596) 23.163 2.249 ( 17.029 19.243 0.091) 25.696 3.233 ( 6.627 11.892 3.638) 14.092 3.451 ( 4.940 7.705 1.283) 9.242 4.287 ( 9.153 21.187 0.261) 23.081 5.940 ( 2.459 7.489 -0.910) 7.935 7.364 ( -0.859 -1.115 0.057) 1.409 7.982 ( -7.739 -4.554 0.374) 8.987 8.558 ( 3.321 2.627 -2.410) 4.873 8.664 ( 5.989 9.736 -0.118) 11.431 9.981 ( -0.388 3.585 -10.449) 11.054 11.163 ( 0.865 -5.802 0.222) 5.870======================= Grid point 307 (61/213) =======================q-point: ( 0.19 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.251 ( 12.882 9.961 8.391) 18.319 2.672 ( 12.500 17.205 0.070) 21.267 3.405 ( 4.771 4.766 1.676) 6.949 3.649 ( 7.287 11.039 1.663) 13.332 4.602 ( 8.293 9.648 -2.506) 12.967 6.106 ( 6.165 12.089 -0.424) 13.577 7.317 ( -2.120 -3.252 -0.849) 3.974 7.815 ( -9.065 1.159 0.344) 9.146 8.615 ( 2.766 -2.079 -1.115) 3.635 8.867 ( 4.322 12.772 -0.242) 13.485 10.027 ( 2.597 2.940 -5.140) 6.466 11.129 ( 1.536 -5.682 -1.348) 6.039======================= Grid point 308 (62/213) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.501 ( 6.546 7.305 4.749) 10.898 3.033 ( 12.649 13.802 1.386) 18.772 3.500 ( 3.245 1.727 0.592) 3.723 3.894 ( 6.727 13.479 1.581) 15.147 4.721 ( 0.488 -0.231 -3.040) 3.087 6.370 ( 9.136 13.045 -0.952) 15.955 7.250 ( -0.904 -3.266 -2.874) 4.443 7.714 ( -7.694 7.086 0.801) 10.490 8.610 ( 1.434 -6.025 0.423) 6.208 9.044 ( 0.621 14.495 -0.287) 14.511 10.128 ( 5.765 2.773 -3.442) 7.264 11.099 ( 1.818 -6.307 -1.235) 6.680======================= Grid point 309 (63/213) =======================q-point: ( 0.31 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.627 ( 1.074 6.441 2.473) 6.982 3.340 ( 9.526 6.752 1.618) 11.788 3.580 ( 5.714 2.820 0.708) 6.411 4.103 ( 2.592 10.837 0.686) 11.164 4.653 ( -6.769 0.488 -2.599) 7.267 6.602 ( 5.202 6.984 -1.074) 8.774 7.264 ( 4.748 -0.056 -4.604) 6.614 7.696 ( -3.941 10.164 0.497) 10.912 8.551 ( -0.363 -7.703 2.249) 8.033 9.167 ( -3.021 14.910 -0.242) 15.215 10.259 ( 6.578 1.857 -3.705) 7.775 11.064 ( 1.445 -6.809 -0.349) 6.969======================= Grid point 310 (64/213) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.678 ( -1.973 6.064 1.390) 6.526 3.441 ( 1.120 -0.435 -0.016) 1.202 3.780 ( 10.782 3.861 1.358) 11.533 4.139 ( -5.202 0.734 -1.105) 5.368 4.581 ( -7.813 12.384 -1.639) 14.734 6.684 ( 0.667 1.807 -0.990) 2.165 7.355 ( 3.206 1.367 -3.261) 4.773 7.804 ( 5.474 9.733 -1.989) 11.342 8.446 ( -3.427 -7.542 4.418) 9.389 9.236 ( -5.736 14.447 -0.170) 15.545 10.375 ( 5.625 0.347 -4.469) 7.193 11.014 ( 0.506 -6.761 0.367) 6.789======================= Grid point 311 (65/213) =======================q-point: ( 0.44 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.685 ( -3.852 5.475 0.867) 6.750 3.428 ( -1.209 -1.395 -1.269) 2.241 3.840 ( -6.346 -5.375 -3.593) 9.059 4.107 ( 3.077 4.398 1.354) 5.535 4.596 ( -7.469 15.162 -0.754) 16.919 6.694 ( -0.512 0.747 -1.058) 1.393 7.388 ( -0.507 1.796 -1.584) 2.447 8.029 ( 11.256 4.451 -4.107) 12.782 8.287 ( -7.474 -5.741 6.981) 11.729 9.258 ( -7.635 13.474 -0.078) 15.487 10.448 ( 3.512 -1.666 -4.313) 5.806 10.954 ( 0.047 -5.916 -0.228) 5.920======================= Grid point 313 (66/213) =======================q-point: (-0.50 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.654 ( -5.561 4.250 0.628) 7.027 3.359 ( -6.681 -1.564 -4.073) 7.979 3.636 ( -8.837 -2.977 -3.208) 9.862 4.173 ( -3.261 4.072 0.234) 5.223 4.629 ( -2.145 9.496 0.049) 9.736 6.684 ( -1.864 0.863 -1.008) 2.288 7.381 ( -1.503 0.075 -1.293) 1.983 8.076 ( -9.545 -3.147 7.506) 12.544 8.259 ( 10.591 0.599 -2.844) 10.983 9.240 ( -9.243 11.935 0.036) 15.096 10.449 ( -0.298 -4.363 -2.302) 4.942 10.915 ( 1.468 -4.012 -2.807) 5.112======================= Grid point 314 (67/213) =======================q-point: (-0.44 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.573 ( -8.007 2.085 0.809) 8.313 3.149 ( -16.262 0.754 -6.087) 17.380 3.534 ( -2.422 -0.786 -1.092) 2.771 4.065 ( -12.896 3.649 -0.569) 13.414 4.704 ( 2.993 2.645 -0.718) 4.058 6.625 ( -6.427 -0.457 -0.208) 6.447 7.337 ( -1.375 -3.273 -1.050) 3.702 7.910 ( -8.525 2.713 8.689) 12.472 8.423 ( 9.293 -2.086 -3.510) 10.151 9.175 ( -10.966 9.531 0.131) 14.530 10.355 ( -3.982 -6.590 -0.398) 7.710 10.929 ( 3.326 -1.788 -5.209) 6.434======================= Grid point 315 (68/213) =======================q-point: (-0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.414 ( -12.053 -0.066 2.254) 12.262 2.871 ( -19.504 5.182 -4.894) 20.766 3.490 ( -2.555 -1.062 -0.098) 2.769 3.849 ( -14.990 2.161 -0.102) 15.145 4.741 ( -0.262 -1.780 -2.394) 2.994 6.433 ( -13.623 -3.518 1.438) 14.143 7.306 ( 1.859 -2.884 -0.546) 3.474 7.852 ( -2.934 4.743 6.580) 8.626 8.530 ( 5.771 -1.975 -3.400) 6.983 9.052 ( -12.640 6.089 0.155) 14.031 10.207 ( -5.072 -6.863 -0.729) 8.565 10.984 ( 3.858 0.271 -5.415) 6.654======================= Grid point 316 (69/213) =======================q-point: (-0.31 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.173 ( -16.450 0.977 6.283) 17.636 2.586 ( -21.729 6.733 -2.920) 22.935 3.405 ( -6.355 -1.654 1.391) 6.712 3.627 ( -12.564 1.080 0.703) 12.630 4.623 ( -11.226 -4.134 -2.085) 12.143 6.149 ( -13.767 -3.630 1.383) 14.305 7.333 ( 2.971 -1.227 -0.197) 3.220 7.892 ( 3.789 1.237 3.566) 5.348 8.576 ( 0.839 -0.114 -3.177) 3.288 8.871 ( -13.370 2.264 0.117) 13.561 10.070 ( -3.866 -5.005 -3.819) 7.388 11.062 ( 3.910 2.346 -3.559) 5.785======================= Grid point 324 (70/213) =======================q-point: ( 0.19 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.442 ( 8.761 9.327 4.923) 13.710 2.968 ( 12.140 13.286 -2.109) 18.120 3.479 ( 1.816 2.851 0.239) 3.389 3.891 ( 9.403 13.348 0.820) 16.348 4.713 ( 0.751 2.317 -2.578) 3.547 6.377 ( 6.171 14.487 0.277) 15.749 7.258 ( -3.160 -2.233 -1.760) 4.251 7.867 ( -2.544 3.866 3.373) 5.727 8.534 ( -0.373 -5.917 -1.217) 6.052 9.122 ( 7.123 12.594 -0.048) 14.469 10.108 ( 0.489 5.347 -2.401) 5.881 11.017 ( 0.483 -5.585 -3.007) 6.362======================= Grid point 325 (71/213) =======================q-point: ( 0.25 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.636 ( 5.067 6.485 3.472) 8.932 3.261 ( 9.091 9.132 -0.297) 12.889 3.536 ( 2.840 2.348 -0.548) 3.726 4.153 ( 5.173 11.499 0.336) 12.614 4.723 ( -0.514 2.054 -1.330) 2.500 6.600 ( 4.841 9.637 -1.097) 10.840 7.214 ( 0.332 -0.165 -4.122) 4.138 7.870 ( -4.377 8.476 2.845) 9.954 8.463 ( 0.741 -8.575 1.337) 8.710 9.336 ( 2.035 14.689 -0.205) 14.831 10.188 ( 3.715 3.303 -2.642) 5.630 10.971 ( 1.112 -6.532 -1.524) 6.799======================= Grid point 326 (72/213) =======================q-point: ( 0.31 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.744 ( 1.091 5.383 2.364) 5.979 3.410 ( 2.690 0.934 0.339) 2.867 3.666 ( 7.873 5.336 -0.166) 9.512 4.230 ( -3.571 1.873 -0.835) 4.118 4.787 ( -0.913 13.205 -0.163) 13.238 6.703 ( 0.246 3.538 -1.493) 3.848 7.274 ( 5.421 0.608 -5.654) 7.856 7.887 ( -2.946 8.365 1.258) 8.957 8.397 ( 0.468 -7.156 4.260) 8.341 9.472 ( -3.390 15.662 -0.386) 16.030 10.285 ( 5.061 0.737 -3.588) 6.247 10.927 ( 1.362 -6.801 0.181) 6.938======================= Grid point 327 (73/213) =======================q-point: ( 0.38 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.786 ( -1.837 4.716 1.758) 5.358 3.423 ( 0.098 -1.137 -0.080) 1.144 3.822 ( 4.062 0.366 -0.619) 4.125 4.154 ( -3.950 1.751 -0.694) 4.376 4.888 ( -6.369 17.093 -0.310) 18.244 6.715 ( -0.868 1.593 -1.424) 2.307 7.359 ( 4.155 -1.415 -4.977) 6.636 7.946 ( 3.036 3.618 -1.107) 4.851 8.331 ( -2.753 -2.967 6.807) 7.920 9.533 ( -7.163 15.260 -0.536) 16.866 10.363 ( 4.398 -1.643 -4.215) 6.310 10.884 ( 1.035 -6.189 1.064) 6.364======================= Grid point 328 (74/213) =======================q-point: (-0.56 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.777 ( -4.091 3.698 1.504) 5.716 3.405 ( -1.194 -0.832 -0.880) 1.701 3.760 ( -7.512 -2.686 -2.769) 8.445 4.194 ( 3.146 4.006 0.680) 5.139 4.881 ( -11.703 13.271 -0.545) 17.703 6.718 ( -0.796 1.760 -1.329) 2.345 7.378 ( 0.746 -3.242 -3.821) 5.067 8.047 ( 6.967 -1.846 -1.146) 7.298 8.247 ( -5.514 1.394 7.079) 9.081 9.532 ( -9.631 13.640 -0.559) 16.707 10.392 ( 1.979 -4.015 -3.489) 5.675 10.848 ( 1.357 -4.518 0.088) 4.719======================= Grid point 329 (75/213) =======================q-point: (-0.50 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.718 ( -6.393 2.337 1.611) 6.995 3.350 ( -6.070 0.653 -2.318) 6.530 3.605 ( -7.256 -0.494 -2.277) 7.621 4.250 ( -2.583 3.211 0.004) 4.121 4.785 ( -9.301 6.176 -0.354) 11.170 6.709 ( -2.894 1.506 -1.252) 3.494 7.325 ( -1.728 -5.100 -3.122) 6.225 8.062 ( -5.129 0.294 7.308) 8.933 8.256 ( 6.645 0.113 -1.130) 6.741 9.471 ( -11.670 10.503 -0.410) 15.705 10.343 ( -1.884 -5.971 -1.783) 6.510 10.854 ( 3.188 -1.772 -2.214) 4.266======================= Grid point 330 (76/213) =======================q-point: (-0.44 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.605 ( -9.255 1.616 2.543) 9.733 3.198 ( -13.737 3.342 -2.972) 14.447 3.525 ( -2.725 -0.047 -0.925) 2.878 4.136 ( -13.817 2.891 -0.184) 14.117 4.731 ( -1.064 0.358 -1.135) 1.596 6.615 ( -9.643 -0.656 -0.513) 9.679 7.254 ( -0.149 -4.032 -2.449) 4.720 7.958 ( -6.100 -0.156 6.473) 8.896 8.397 ( 8.411 0.776 -1.615) 8.599 9.336 ( -13.549 5.443 -0.167) 14.603 10.228 ( -4.487 -5.395 -1.267) 7.130 10.918 ( 4.485 0.996 -3.432) 5.735======================= Grid point 341 (77/213) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.750 ( 3.909 4.997 2.537) 6.833 3.375 ( 3.447 2.714 -0.562) 4.423 3.614 ( 4.960 5.701 -1.515) 7.708 4.278 ( -0.020 1.148 -0.441) 1.230 4.854 ( 6.900 11.050 0.139) 13.028 6.726 ( 1.735 3.415 -1.513) 4.119 7.242 ( -0.661 2.543 -5.051) 5.693 8.015 ( -3.291 4.980 3.374) 6.857 8.306 ( 1.904 -6.021 3.065) 7.019 9.590 ( 6.454 10.802 -0.601) 12.597 10.254 ( -0.160 3.349 -2.270) 4.049 10.857 ( -0.368 -4.839 -0.949) 4.945======================= Grid point 342 (78/213) =======================q-point: ( 0.31 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.833 ( 1.024 3.651 2.400) 4.488 3.408 ( 0.559 -0.571 0.219) 0.828 3.759 ( 5.043 3.809 -0.716) 6.360 4.229 ( -3.645 -0.875 -0.876) 3.849 5.088 ( 2.725 15.482 0.571) 15.730 6.752 ( -0.945 1.724 -1.640) 2.560 7.269 ( 2.698 -1.402 -7.011) 7.642 7.968 ( -2.843 -0.584 0.822) 3.016 8.326 ( 1.780 0.620 6.854) 7.108 9.750 ( -0.903 12.170 -1.199) 12.262 10.287 ( 2.282 -0.510 -2.960) 3.772 10.812 ( 0.560 -4.646 1.049) 4.795======================= Grid point 343 (79/213) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.857 ( -1.710 2.537 2.269) 3.809 3.404 ( 0.007 -0.677 0.241) 0.718 3.814 ( -1.053 -0.573 -0.871) 1.482 4.196 ( -0.024 1.931 -0.727) 2.063 5.190 ( -7.643 12.476 0.395) 14.636 6.751 ( -0.970 1.977 -1.485) 2.656 7.293 ( 3.517 -4.801 -7.254) 9.383 7.949 ( 2.288 -1.680 0.654) 2.913 8.338 ( -2.504 2.265 7.470) 8.198 9.799 ( -6.627 11.193 -1.579) 13.103 10.314 ( 2.673 -3.080 -2.919) 5.015 10.786 ( 1.145 -3.543 1.558) 4.036======================= Grid point 345 (80/213) =======================q-point: (-0.56 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.827 ( -4.120 1.475 2.232) 4.913 3.398 ( -0.553 0.153 -0.177) 0.601 3.734 ( -6.860 0.022 -1.697) 7.067 4.246 ( 3.063 1.002 -0.211) 3.230 5.079 ( -15.081 6.040 0.215) 16.247 6.754 ( -0.967 1.446 -1.528) 2.315 7.287 ( 0.839 -4.412 -6.188) 7.646 8.008 ( 5.754 -1.866 0.986) 6.129 8.290 ( -4.792 2.287 6.693) 8.543 9.747 ( -10.141 7.018 -1.294) 12.401 10.307 ( 0.296 -3.852 -2.426) 4.561 10.792 ( 2.533 -0.968 0.454) 2.749======================= Grid point 359 (81/213) =======================q-point: ( 0.31 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.883 ( 0.854 1.359 2.579) 3.038 3.399 ( -0.044 -0.247 0.505) 0.564 3.811 ( 1.194 1.480 -0.484) 1.962 4.213 ( -0.609 -0.574 -1.155) 1.426 5.322 ( 4.201 7.017 0.964) 8.235 6.776 ( 0.337 0.688 -1.337) 1.541 7.228 ( -1.383 -1.987 -8.703) 9.033 7.926 ( -1.330 -1.870 1.523) 2.754 8.368 ( 1.371 1.941 7.424) 7.795 9.923 ( 2.954 4.951 -2.779) 6.400 10.270 ( -0.846 -0.945 -1.521) 1.981 10.753 ( -0.561 -1.404 1.737) 2.303======================= Grid point 542 (82/213) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 213Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.029 ( 0.000 0.000 19.104) 19.104 1.029 ( 0.000 -0.000 19.104) 19.104 2.585 ( 0.000 0.000 54.601) 54.601 3.254 ( 0.000 0.000 0.810) 0.810 3.254 ( 0.000 -0.000 0.810) 0.810 5.661 ( -0.000 -0.000 -8.308) 8.308 7.374 ( 0.000 0.000 0.253) 0.253 7.374 ( 0.000 -0.000 0.253) 0.253 8.191 ( 0.000 0.000 0.049) 0.049 8.191 ( 0.000 -0.000 0.049) 0.049 8.935 ( 0.000 0.000 -10.811) 10.811 11.896 ( 0.000 -0.000 2.223) 2.223======================= Grid point 543 (83/213) =======================q-point: ( 0.06 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.266 ( 16.382 9.458 15.081) 24.192 1.362 ( 24.560 14.179 15.427) 32.283 2.640 ( 6.520 3.765 45.361) 45.982 3.254 ( 0.599 0.346 0.828) 1.079 3.404 ( 10.565 6.100 2.457) 12.444 5.670 ( 0.906 0.523 -7.766) 7.836 7.377 ( 0.151 0.087 0.166) 0.241 7.676 ( 18.372 10.607 -9.213) 23.129 8.225 ( 3.121 1.802 0.093) 3.605 8.325 ( 9.316 5.379 -1.663) 10.885 8.969 ( 5.475 3.161 -14.143) 15.492 11.774 ( -9.451 -5.457 4.059) 11.644======================= Grid point 544 (84/213) =======================q-point: ( 0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.677 ( 18.598 10.738 10.033) 23.703 1.866 ( 18.409 10.628 15.852) 26.517 2.927 ( 17.660 10.196 23.255) 30.930 3.288 ( 2.600 1.501 0.956) 3.151 3.683 ( 14.606 8.433 5.761) 17.822 5.706 ( 2.436 1.406 -6.374) 6.967 7.380 ( 0.084 0.048 -0.079) 0.125 7.950 ( 4.798 2.770 -6.093) 8.236 8.326 ( 5.630 3.250 0.256) 6.506 8.449 ( 2.162 1.248 -3.942) 4.666 9.259 ( 17.560 10.138 -19.505) 28.135 11.538 ( -10.327 -5.962 4.302) 12.677======================= Grid point 545 (85/213) =======================q-point: ( 0.19 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.057 ( 14.443 8.339 6.067) 17.747 2.236 ( 15.927 9.195 12.431) 22.198 3.289 ( 12.201 7.044 7.761) 16.085 3.379 ( 5.629 3.250 1.181) 6.606 4.083 ( 20.174 11.647 4.558) 23.736 5.787 ( 5.016 2.896 -3.627) 6.834 7.378 ( -0.252 -0.146 -0.357) 0.461 7.887 ( -8.847 -5.108 -0.596) 10.233 8.470 ( 6.957 4.017 0.490) 8.048 8.535 ( 5.616 3.242 -5.694) 8.630 9.622 ( 13.695 7.907 -13.616) 20.868 11.340 ( -6.961 -4.019 0.993) 8.099======================= Grid point 546 (86/213) =======================q-point: ( 0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.315 ( 8.584 4.956 3.107) 10.388 2.612 ( 17.430 10.063 5.814) 20.950 3.476 ( 5.292 3.055 2.860) 6.746 3.540 ( 8.411 4.856 1.241) 9.791 4.492 ( 13.650 7.881 -1.806) 15.865 5.954 ( 10.353 5.977 0.120) 11.955 7.368 ( -0.684 -0.395 -0.516) 0.943 7.641 ( -11.461 -6.617 1.352) 13.303 8.628 ( 6.889 3.977 0.675) 7.983 8.656 ( 4.312 2.489 -4.720) 6.861 9.881 ( 9.693 5.596 -6.348) 12.868 11.225 ( -3.438 -1.985 -2.809) 4.863======================= Grid point 547 (87/213) =======================q-point: ( 0.31 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.455 ( 4.179 2.413 1.284) 4.993 3.005 ( 16.875 9.743 0.534) 19.493 3.561 ( 2.957 1.707 0.962) 3.548 3.742 ( 9.116 5.263 0.888) 10.563 4.637 ( -0.858 -0.495 -5.200) 5.294 6.249 ( 14.809 8.550 1.601) 17.175 7.349 ( -0.975 -0.563 -0.538) 1.248 7.428 ( -6.229 -3.596 1.774) 7.408 8.715 ( 0.826 0.477 -2.706) 2.869 8.771 ( 5.618 3.244 0.737) 6.529 10.072 ( 7.397 4.271 -2.976) 9.045 11.172 ( -1.590 -0.918 -4.727) 5.071======================= Grid point 548 (88/213) =======================q-point: ( 0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.518 ( 1.665 0.961 0.391) 1.962 3.321 ( 9.224 5.326 -3.605) 11.245 3.657 ( 7.309 4.220 0.500) 8.455 3.933 ( 7.491 4.325 0.359) 8.658 4.489 ( -11.076 -6.395 -4.193) 13.460 6.543 ( 9.500 5.485 0.305) 10.974 7.326 ( -1.012 -0.584 -0.488) 1.266 7.411 ( 5.569 3.215 1.128) 6.529 8.695 ( -2.516 -1.453 -0.442) 2.938 8.877 ( 3.795 2.191 0.682) 4.434 10.216 ( 5.467 3.157 -3.020) 6.999 11.139 ( -1.627 -0.939 -4.585) 4.955======================= Grid point 549 (89/213) =======================q-point: ( 0.44 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.538 ( 0.206 0.119 0.040) 0.241 3.399 ( -0.648 -0.374 -5.536) 5.587 3.894 ( 10.486 6.054 -1.786) 12.239 4.066 ( 3.977 2.296 -0.030) 4.592 4.200 ( -12.109 -6.991 -1.045) 14.022 6.659 ( 1.736 1.002 -0.645) 2.105 7.306 ( -0.635 -0.367 -0.424) 0.847 7.656 ( 14.365 8.294 -0.699) 16.602 8.602 ( -5.672 -3.275 1.872) 6.812 8.943 ( 2.026 1.170 0.577) 2.410 10.321 ( 3.909 2.257 -4.484) 6.362 11.090 ( -2.858 -1.650 -3.424) 4.755======================= Grid point 550 (90/213) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.530 ( -0.917 -0.529 -0.051) 1.060 3.331 ( -5.560 -3.210 -7.620) 9.964 3.809 ( -12.094 -6.983 -0.955) 13.998 4.103 ( -0.755 -0.436 -0.160) 0.887 4.254 ( 11.470 6.622 -0.281) 13.247 6.665 ( -0.648 -0.374 -0.847) 1.130 7.300 ( 0.181 0.105 -0.395) 0.447 7.980 ( 12.868 7.429 -3.643) 15.298 8.446 ( -7.705 -4.449 4.915) 10.164 8.970 ( 0.457 0.264 0.523) 0.743 10.394 ( 2.589 1.495 -5.762) 6.491 11.011 ( -4.032 -2.328 -2.379) 5.228======================= Grid point 552 (91/213) =======================q-point: (-0.44 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.496 ( -2.166 -1.250 0.025) 2.501 3.129 ( -12.322 -7.114 -8.050) 16.348 3.598 ( -5.918 -3.417 0.894) 6.892 4.033 ( -5.268 -3.041 -0.019) 6.083 4.497 ( 9.412 5.434 -1.773) 11.011 6.642 ( -1.399 -0.808 -0.564) 1.711 7.314 ( 0.921 0.532 -0.416) 1.142 8.108 ( -4.999 -2.886 -3.078) 6.542 8.365 ( 4.174 2.410 4.404) 6.529 8.963 ( -1.144 -0.661 0.569) 1.439 10.430 ( 0.227 0.131 -5.713) 5.719 10.920 ( -3.580 -2.067 -2.432) 4.797======================= Grid point 553 (92/213) =======================q-point: (-0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.429 ( -3.885 -2.243 0.408) 4.505 2.813 ( -14.759 -8.521 -4.071) 17.521 3.519 ( -1.916 -1.106 -0.300) 2.233 3.879 ( -8.016 -4.628 0.352) 9.263 4.659 ( 4.564 2.635 -3.513) 6.333 6.587 ( -4.154 -2.398 0.288) 4.805 7.337 ( 1.043 0.602 -0.460) 1.289 7.929 ( -7.407 -4.277 3.134) 9.109 8.488 ( 4.349 2.511 -2.075) 5.434 8.916 ( -3.034 -1.751 0.661) 3.565 10.387 ( -4.271 -2.466 -4.144) 6.442 10.870 ( -0.589 -0.340 -3.827) 3.887======================= Grid point 554 (93/213) =======================q-point: (-0.31 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.314 ( -6.429 -3.712 1.443) 7.562 2.493 ( -13.240 -7.644 2.566) 15.502 3.484 ( -1.798 -1.038 -0.647) 2.175 3.690 ( -8.409 -4.855 0.811) 9.744 4.688 ( -2.239 -1.292 -5.419) 6.004 6.423 ( -10.582 -6.110 1.623) 12.326 7.357 ( 0.677 0.391 -0.482) 0.918 7.851 ( 1.258 0.726 4.869) 5.081 8.534 ( -0.375 -0.216 -5.279) 5.297 8.824 ( -5.163 -2.981 0.702) 6.003 10.240 ( -8.566 -4.946 -4.108) 10.711 10.896 ( 2.872 1.658 -3.903) 5.122======================= Grid point 555 (94/213) =======================q-point: (-0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( -10.046 -5.800 3.512) 12.120 2.233 ( -9.565 -5.522 12.012) 16.318 3.411 ( -5.297 -3.058 0.632) 6.149 3.515 ( -6.841 -3.949 1.102) 7.975 4.542 ( -11.065 -6.388 -4.916) 13.690 6.141 ( -13.170 -7.604 1.627) 15.294 7.367 ( 0.270 0.156 -0.443) 0.542 7.972 ( 8.317 4.802 4.400) 10.564 8.475 ( -4.564 -2.635 -7.747) 9.369 8.686 ( -6.976 -4.028 0.635) 8.080 10.006 ( -12.303 -7.103 -8.020) 16.314 11.001 ( 6.564 3.790 -1.170) 7.669======================= Grid point 556 (95/213) =======================q-point: (-0.19 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.858 ( -14.155 -8.172 6.725) 17.674 2.061 ( -6.165 -3.560 22.018) 23.141 3.215 ( -12.670 -7.315 4.159) 15.210 3.388 ( -4.419 -2.551 1.107) 5.221 4.198 ( -18.497 -10.679 0.169) 21.359 5.882 ( -9.160 -5.289 -1.683) 10.711 7.371 ( 0.051 0.030 -0.299) 0.305 8.128 ( 1.301 0.751 0.303) 1.533 8.388 ( 0.276 0.159 -7.095) 7.102 8.519 ( -7.618 -4.398 0.463) 8.809 9.676 ( -17.221 -9.943 -15.226) 25.045 11.196 ( 10.770 6.218 2.921) 12.774======================= Grid point 557 (96/213) =======================q-point: (-0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.505 ( -16.570 -9.567 11.026) 22.083 1.894 ( -11.360 -6.558 23.862) 27.229 2.860 ( -16.416 -9.478 17.710) 25.941 3.313 ( -2.406 -1.389 0.979) 2.946 3.772 ( -18.096 -10.448 4.326) 21.338 5.732 ( -4.360 -2.517 -5.617) 7.542 7.371 ( 0.018 0.010 -0.059) 0.063 7.987 ( -10.637 -6.141 -7.902) 14.605 8.356 ( -6.516 -3.762 0.253) 7.528 8.483 ( 2.967 1.713 -2.303) 4.128 9.237 ( -20.234 -11.682 -20.716) 31.225 11.476 ( 13.490 7.789 5.563) 16.541======================= Grid point 558 (97/213) =======================q-point: (-0.06 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.158 ( -12.614 -7.283 16.325) 21.879 1.451 ( -26.032 -15.029 15.814) 33.965 2.619 ( -4.349 -2.511 44.116) 44.401 3.273 ( -1.235 -0.713 0.866) 1.669 3.414 ( -13.021 -7.517 2.476) 15.237 5.672 ( -1.283 -0.741 -7.677) 7.818 7.372 ( 0.062 0.036 0.163) 0.178 7.673 ( -17.916 -10.344 -9.318) 22.689 8.238 ( -3.798 -2.193 0.102) 4.387 8.347 ( -12.692 -7.328 -1.884) 14.776 8.951 ( -3.397 -1.961 -14.076) 14.612 11.764 ( 10.759 6.212 4.357) 13.165======================= Grid point 560 (98/213) =======================q-point: ( 0.06 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( 17.596 16.026 11.246) 26.323 1.780 ( 7.546 19.219 18.603) 27.791 2.790 ( 10.347 12.811 27.274) 31.860 3.291 ( 0.405 2.826 0.999) 3.024 3.629 ( 6.039 16.386 4.764) 18.101 5.701 ( 0.907 2.999 -6.612) 7.316 7.376 ( 0.362 -0.053 0.087) 0.376 7.914 ( 5.799 11.019 -8.572) 15.117 8.311 ( 2.495 6.225 0.053) 6.706 8.462 ( -0.672 4.080 -2.635) 4.903 9.134 ( 10.760 15.497 -19.746) 27.310 11.579 ( -5.320 -13.178 5.169) 15.122======================= Grid point 561 (99/213) =======================q-point: ( 0.12 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.946 ( 14.657 15.909 7.268) 22.820 2.073 ( 12.382 9.439 16.450) 22.650 3.138 ( 13.492 10.496 10.620) 20.124 3.357 ( 3.080 5.245 1.368) 6.234 3.942 ( 12.046 17.100 5.126) 21.535 5.766 ( 2.359 5.053 -4.437) 7.126 7.378 ( -0.072 -0.275 -0.072) 0.293 7.991 ( -5.205 1.318 -2.534) 5.937 8.428 ( 4.618 4.855 -1.661) 6.904 8.494 ( 2.925 4.877 -3.140) 6.496 9.491 ( 12.273 12.771 -16.899) 24.481 11.372 ( -4.871 -10.236 2.876) 11.696======================= Grid point 562 (100/213) =======================q-point: ( 0.19 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.261 ( 7.987 10.983 6.545) 15.075 2.423 ( 16.438 10.706 6.894) 20.793 3.380 ( 7.745 3.434 3.560) 9.190 3.502 ( 5.788 8.275 1.748) 10.249 4.336 ( 14.877 12.671 0.502) 19.548 5.892 ( 5.493 8.247 -1.187) 9.980 7.362 ( -0.832 -1.935 -0.371) 2.139 7.819 ( -12.423 -1.241 0.812) 12.511 8.561 ( 6.145 2.476 -3.180) 7.349 8.634 ( 4.014 9.084 -1.596) 10.058 9.772 ( 9.772 7.268 -9.250) 15.293 11.228 ( -2.168 -7.093 -1.087) 7.496======================= Grid point 563 (101/213) =======================q-point: ( 0.25 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.448 ( 3.484 7.886 3.106) 9.164 2.813 ( 17.022 10.757 1.962) 20.232 3.500 ( 4.662 0.445 1.095) 4.809 3.697 ( 6.386 10.232 1.357) 12.138 4.606 ( 6.070 3.593 -4.059) 8.138 6.126 ( 10.697 11.216 1.235) 15.548 7.305 ( -1.379 -5.639 -0.787) 5.859 7.621 ( -11.373 4.421 2.112) 12.383 8.658 ( 4.094 -1.059 -2.592) 4.960 8.786 ( 2.348 10.598 -0.380) 10.862 9.979 ( 8.254 4.462 -4.053) 10.220 11.154 ( 0.142 -5.103 -3.957) 6.459======================= Grid point 564 (102/213) =======================q-point: ( 0.31 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.544 ( 0.095 6.241 1.289) 6.374 3.185 ( 14.375 8.573 -1.660) 16.820 3.570 ( 4.721 -0.188 -0.017) 4.725 3.903 ( 5.451 10.486 0.722) 11.840 4.603 ( -6.343 -2.089 -4.387) 7.990 6.430 ( 11.401 9.167 0.741) 14.648 7.242 ( 1.942 -5.243 -1.263) 5.732 7.535 ( -6.925 9.418 2.413) 11.936 8.678 ( 1.094 -3.545 -0.947) 3.829 8.912 ( 0.248 10.443 0.177) 10.447 10.141 ( 6.719 2.860 -2.723) 7.794 11.120 ( 0.854 -4.226 -4.626) 6.324======================= Grid point 565 (103/213) =======================q-point: ( 0.38 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.584 ( -1.885 5.438 0.579) 5.784 3.390 ( 2.957 1.981 -4.337) 5.610 3.723 ( 12.206 2.700 -0.655) 12.518 4.063 ( 2.180 7.037 0.183) 7.369 4.404 ( -13.442 -0.286 -2.514) 13.678 6.625 ( 4.310 2.793 -0.483) 5.159 7.283 ( 4.519 -1.102 -1.799) 4.987 7.589 ( 2.625 11.442 1.714) 11.864 8.629 ( -2.118 -4.800 1.065) 5.354 8.997 ( -1.771 9.547 0.334) 9.715 10.262 ( 5.116 1.534 -3.723) 6.511 11.088 ( -0.135 -4.020 -3.702) 5.466======================= Grid point 566 (104/213) =======================q-point: ( 0.44 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.591 ( -3.219 5.005 0.391) 5.963 3.384 ( -2.950 -0.953 -5.695) 6.485 3.883 ( -0.991 -5.417 -2.943) 6.244 4.077 ( 1.230 1.215 1.431) 2.244 4.294 ( -4.538 12.621 -0.961) 13.446 6.666 ( 0.253 -0.027 -0.932) 0.966 7.320 ( -0.079 1.691 -0.963) 1.948 7.832 ( 11.991 8.679 -1.376) 14.866 8.514 ( -5.563 -5.223 3.481) 8.388 9.041 ( -3.397 8.518 0.350) 9.177 10.347 ( 3.921 0.415 -5.242) 6.559 11.031 ( -1.939 -4.066 -2.394) 5.101======================= Grid point 567 (105/213) =======================q-point: (-0.50 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.574 ( -4.473 4.608 0.477) 6.440 3.272 ( -9.164 -2.371 -7.515) 12.086 3.680 ( -8.951 -5.577 0.142) 10.547 4.115 ( -3.313 2.070 0.147) 3.909 4.427 ( 5.399 9.746 -1.276) 11.214 6.657 ( -0.936 -0.273 -0.926) 1.345 7.330 ( -0.767 2.262 -0.667) 2.480 8.083 ( 7.988 2.797 -5.121) 9.892 8.362 ( -5.011 -3.482 7.020) 9.301 9.049 ( -4.836 7.463 0.370) 8.900 10.401 ( 2.505 -0.868 -5.964) 6.526 10.949 ( -2.979 -3.795 -1.785) 5.144======================= Grid point 568 (106/213) =======================q-point: (-0.44 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.528 ( -6.009 3.993 0.900) 7.271 3.025 ( -15.987 -2.860 -6.153) 17.367 3.544 ( -3.176 -2.205 0.070) 3.867 4.014 ( -9.615 0.998 0.241) 9.670 4.601 ( 5.689 4.696 -2.349) 7.742 6.627 ( -2.484 -0.665 -0.462) 2.613 7.337 ( -0.280 0.776 -0.826) 1.167 8.043 ( -8.563 -1.924 1.165) 8.853 8.394 ( 7.177 -0.120 0.851) 7.228 9.021 ( -6.462 6.147 0.413) 8.928 10.401 ( -0.774 -3.196 -4.998) 5.983 10.875 ( -1.535 -2.384 -2.718) 3.928======================= Grid point 569 (107/213) =======================q-point: (-0.38 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.444 ( -8.077 2.951 2.206) 8.877 2.716 ( -17.604 -0.750 -2.193) 17.756 3.498 ( -1.228 -1.080 -0.854) 1.845 3.833 ( -11.555 -0.199 0.755) 11.582 4.688 ( 1.312 0.189 -4.174) 4.380 6.530 ( -7.629 -3.447 0.645) 8.397 7.338 ( 0.945 -1.352 -0.875) 1.867 7.911 ( -5.769 2.828 4.848) 8.049 8.487 ( 4.363 -2.058 -3.500) 5.960 8.947 ( -8.351 4.328 0.428) 9.416 10.303 ( -5.345 -6.155 -3.658) 8.935 10.865 ( 1.805 0.027 -4.022) 4.408======================= Grid point 570 (108/213) =======================q-point: (-0.31 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.310 ( -10.549 1.918 5.721) 12.153 2.432 ( -16.798 2.170 2.743) 17.158 3.456 ( -2.821 -1.632 -0.298) 3.273 3.638 ( -10.603 -0.685 1.200) 10.692 4.634 ( -5.895 -4.090 -5.366) 8.959 6.296 ( -13.263 -6.650 1.742) 14.939 7.351 ( 1.791 -1.020 -0.586) 2.143 7.924 ( 2.299 5.385 5.114) 7.774 8.495 ( -0.651 -2.734 -6.269) 6.870 8.823 ( -10.034 2.195 0.439) 10.281 10.111 ( -8.913 -8.030 -5.241) 13.092 10.934 ( 4.962 2.412 -2.957) 6.259======================= Grid point 571 (109/213) =======================q-point: (-0.25 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.125 ( -15.930 3.949 6.559) 17.674 2.191 ( -12.647 1.428 13.210) 18.344 3.345 ( -8.286 -3.176 2.058) 9.109 3.474 ( -7.899 -0.548 1.185) 8.006 4.398 ( -15.173 -7.601 -2.718) 17.187 6.007 ( -12.126 -5.901 0.320) 13.490 7.368 ( 0.749 -0.072 -0.279) 0.803 8.055 ( 6.936 1.742 3.378) 7.909 8.426 ( -4.291 -0.861 -8.052) 9.164 8.659 ( -10.605 0.536 0.484) 10.630 9.847 ( -13.012 -8.292 -10.567) 18.701 11.082 ( 8.658 4.474 0.319) 9.751======================= Grid point 572 (110/213) =======================q-point: (-0.19 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.833 ( -22.282 4.534 7.108) 23.824 2.030 ( -9.523 -0.092 22.487) 24.421 3.100 ( -16.862 -2.928 8.197) 18.976 3.361 ( -4.911 -0.545 1.152) 5.074 4.008 ( -20.131 -7.757 3.145) 21.802 5.801 ( -7.021 -3.024 -3.595) 8.448 7.375 ( -0.012 0.287 -0.047) 0.291 8.084 ( -3.679 -4.155 -3.309) 6.461 8.401 ( 0.251 0.751 -3.958) 4.036 8.498 ( -7.174 0.678 -0.342) 7.214 9.505 ( -19.160 -5.906 -17.701) 26.745 11.311 ( 12.542 4.993 3.838) 14.035======================= Grid point 577 (111/213) =======================q-point: ( 0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.209 ( 9.733 8.535 13.913) 19.004 2.281 ( 15.190 14.167 4.111) 21.174 3.317 ( 5.444 7.578 3.644) 10.017 3.483 ( 5.585 7.543 1.469) 9.500 4.290 ( 7.136 16.826 -0.136) 18.277 5.918 ( 2.690 10.790 -1.017) 11.167 7.364 ( -1.154 -1.377 -0.163) 1.805 7.996 ( -8.700 -0.790 1.128) 8.808 8.470 ( 5.851 1.071 -5.953) 8.415 8.666 ( 5.200 10.650 0.210) 11.853 9.735 ( 4.602 11.961 -11.196) 17.018 11.168 ( -1.095 -10.030 0.315) 10.095======================= Grid point 578 (112/213) =======================q-point: ( 0.19 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.437 ( 7.749 7.286 8.177) 13.416 2.667 ( 14.217 13.474 0.036) 19.588 3.439 ( 3.725 2.459 1.038) 4.583 3.687 ( 7.548 10.751 1.720) 13.248 4.539 ( 6.918 7.770 -3.262) 10.903 6.109 ( 5.867 13.492 0.785) 14.734 7.297 ( -3.292 -4.359 -0.946) 5.544 7.848 ( -9.526 4.071 2.812) 10.734 8.564 ( 5.045 -1.901 -3.882) 6.644 8.863 ( 3.829 13.275 -0.059) 13.816 9.907 ( 5.465 6.758 -5.522) 10.297 11.080 ( 0.738 -7.663 -2.858) 8.212======================= Grid point 579 (113/213) =======================q-point: ( 0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.595 ( 2.827 6.842 3.733) 8.291 3.032 ( 14.350 11.304 -1.303) 18.314 3.504 ( 2.955 0.048 -0.624) 3.021 3.924 ( 6.207 12.673 1.118) 14.156 4.647 ( 0.454 1.359 -3.503) 3.784 6.364 ( 8.396 12.382 0.512) 14.969 7.194 ( -2.169 -5.070 -2.093) 5.898 7.765 ( -8.312 9.398 3.804) 13.111 8.600 ( 3.226 -4.788 -1.492) 5.964 9.039 ( 0.548 14.665 -0.156) 14.676 10.058 ( 6.232 3.682 -2.970) 7.824 11.038 ( 2.191 -6.419 -4.143) 7.948======================= Grid point 580 (114/213) =======================q-point: ( 0.31 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.676 ( -0.805 6.781 1.909) 7.090 3.331 ( 8.512 5.895 -2.622) 10.681 3.576 ( 6.993 1.440 -1.180) 7.236 4.112 ( 1.931 9.368 0.121) 9.566 4.601 ( -7.091 3.507 -1.924) 8.141 6.582 ( 5.282 6.085 -0.654) 8.084 7.174 ( 4.619 -1.980 -3.300) 6.012 7.747 ( -5.717 11.561 3.876) 13.467 8.585 ( 1.160 -5.706 0.787) 5.875 9.163 ( -2.859 14.723 -0.157) 14.999 10.184 ( 5.595 1.564 -3.127) 6.597 11.020 ( 2.318 -5.708 -3.498) 7.084======================= Grid point 581 (115/213) =======================q-point: ( 0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.708 ( -2.975 6.749 1.362) 7.500 3.408 ( -0.318 0.192 -3.373) 3.393 3.769 ( 9.636 1.941 -2.015) 10.034 4.130 ( -4.621 0.691 0.381) 4.687 4.550 ( -8.104 14.199 -1.165) 16.390 6.660 ( 0.894 1.136 -1.147) 1.845 7.275 ( 6.477 -0.476 -3.629) 7.440 7.812 ( 1.061 10.422 2.149) 10.694 8.528 ( -1.876 -4.913 3.122) 6.116 9.232 ( -5.432 14.020 -0.162) 15.036 10.276 ( 4.500 -0.053 -4.490) 6.357 10.995 ( 0.831 -5.225 -1.967) 5.645======================= Grid point 582 (116/213) =======================q-point: ( 0.44 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.710 ( -4.497 6.436 1.390) 7.973 3.371 ( -3.943 -0.259 -4.259) 5.810 3.776 ( -7.114 -4.714 -1.792) 8.721 4.131 ( 3.242 3.654 0.778) 4.947 4.574 ( -7.050 15.306 -1.332) 16.904 6.667 ( -0.363 0.351 -1.257) 1.354 7.342 ( 2.026 -0.493 -2.619) 3.348 7.971 ( 7.528 5.174 -1.494) 9.256 8.426 ( -5.358 -3.011 5.866) 8.496 9.256 ( -7.226 12.941 -0.145) 14.822 10.337 ( 3.515 -1.450 -5.633) 6.796 10.942 ( -1.163 -4.778 -0.834) 4.988======================= Grid point 584 (117/213) =======================q-point: (-0.50 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.681 ( -5.928 5.576 1.813) 8.338 3.254 ( -10.792 0.741 -5.254) 12.026 3.597 ( -6.670 -2.987 -0.464) 7.323 4.177 ( -4.265 3.922 0.197) 5.797 4.614 ( -1.955 9.228 -1.351) 9.529 6.659 ( -1.341 0.551 -1.201) 1.883 7.342 ( -0.224 -2.237 -2.370) 3.266 8.113 ( 2.947 1.607 -3.013) 4.510 8.319 ( -2.412 -1.280 7.204) 7.704 9.240 ( -8.797 11.395 -0.078) 14.396 10.360 ( 1.534 -3.390 -5.522) 6.659 10.873 ( -1.634 -3.670 -1.092) 4.163======================= Grid point 585 (118/213) =======================q-point: (-0.44 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.615 ( -7.606 4.110 2.915) 9.123 3.033 ( -16.671 3.541 -4.237) 17.561 3.511 ( -1.962 -1.225 -1.023) 2.529 4.065 ( -12.536 3.878 0.564) 13.135 4.671 ( 0.963 2.474 -2.234) 3.470 6.615 ( -4.757 -0.638 -0.638) 4.842 7.300 ( 0.017 -4.820 -2.390) 5.380 8.071 ( -7.922 4.221 5.041) 10.295 8.363 ( 6.912 -2.497 -1.093) 7.430 9.177 ( -10.594 9.076 0.015) 13.951 10.306 ( -2.508 -6.280 -4.011) 7.862 10.838 ( 0.733 -1.079 -2.856) 3.140======================= Grid point 586 (119/213) =======================q-point: (-0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.503 ( -9.573 2.953 5.530) 11.443 2.788 ( -18.041 6.762 -2.368) 19.411 3.479 ( -1.374 -0.781 -1.126) 1.941 3.863 ( -14.441 2.791 1.350) 14.770 4.670 ( -2.120 -1.638 -3.979) 4.796 6.455 ( -11.588 -4.014 0.608) 12.278 7.281 ( 3.256 -3.844 -1.686) 5.312 7.996 ( -4.806 3.429 6.412) 8.716 8.444 ( 4.208 -1.003 -4.437) 6.197 9.056 ( -12.392 5.793 0.121) 13.680 10.159 ( -6.269 -7.856 -3.602) 10.676 10.881 ( 3.759 1.826 -3.710) 5.588======================= Grid point 587 (120/213) =======================q-point: (-0.31 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.359 ( -10.846 3.609 10.123) 15.269 2.549 ( -18.901 7.307 -0.100) 20.265 3.429 ( -4.069 -0.805 0.455) 4.173 3.653 ( -12.551 1.829 1.662) 12.792 4.553 ( -9.281 -3.289 -4.203) 10.706 6.178 ( -14.398 -5.099 1.171) 15.319 7.322 ( 3.989 -1.625 -0.779) 4.377 7.978 ( 1.533 -1.834 4.473) 5.071 8.479 ( -0.710 2.152 -5.937) 6.354 8.875 ( -13.143 2.009 0.272) 13.299 9.958 ( -9.007 -6.343 -6.065) 12.575 10.995 ( 6.416 3.884 -2.372) 7.866======================= Grid point 595 (121/213) =======================q-point: ( 0.19 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.566 ( 7.325 6.253 6.156) 11.430 2.918 ( 13.592 11.891 -2.291) 18.204 3.474 ( 1.287 1.196 -0.955) 2.000 3.917 ( 9.424 12.357 1.523) 15.615 4.645 ( 1.636 3.625 -3.360) 5.206 6.385 ( 4.674 13.681 0.403) 14.464 7.214 ( -4.993 -3.546 -2.232) 6.518 7.962 ( -4.094 7.094 5.366) 9.792 8.490 ( 2.833 -5.513 -3.017) 6.894 9.122 ( 6.856 12.554 -0.014) 14.305 10.042 ( 0.800 7.103 -3.482) 7.951 10.941 ( 1.369 -6.274 -3.678) 7.401======================= Grid point 596 (122/213) =======================q-point: ( 0.25 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.716 ( 3.469 5.676 3.663) 7.594 3.234 ( 11.023 8.838 -2.211) 14.301 3.511 ( 2.661 1.081 -1.830) 3.405 4.159 ( 4.394 9.986 0.195) 10.912 4.696 ( 0.511 4.813 -0.967) 4.936 6.576 ( 4.045 8.635 -1.006) 9.588 7.123 ( -1.396 -1.907 -4.006) 4.651 7.960 ( -6.151 9.784 5.206) 12.676 8.482 ( 3.585 -6.746 0.240) 7.643 9.330 ( 1.839 14.414 -0.340) 14.534 10.126 ( 3.007 3.464 -2.904) 5.429 10.918 ( 2.545 -5.576 -3.190) 6.910======================= Grid point 597 (123/213) =======================q-point: ( 0.31 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.799 ( -0.053 5.749 2.595) 6.308 3.399 ( 2.375 1.358 -1.564) 3.152 3.640 ( 8.907 4.628 -2.188) 10.274 4.216 ( -3.709 1.512 -0.366) 4.022 4.785 ( -1.654 14.662 0.041) 14.755 6.667 ( 0.433 2.909 -1.644) 3.370 7.148 ( 5.479 -1.222 -5.497) 7.856 7.947 ( -4.976 7.626 3.819) 9.875 8.482 ( 2.223 -3.752 3.443) 5.557 9.460 ( -3.329 14.970 -0.722) 15.353 10.205 ( 3.745 0.722 -3.611) 5.252 10.911 ( 2.576 -5.062 -1.511) 5.878======================= Grid point 598 (124/213) =======================q-point: ( 0.38 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.831 ( -2.572 5.595 2.383) 6.603 3.408 ( -0.938 -0.069 -1.537) 1.802 3.791 ( 2.637 0.278 -1.952) 3.293 4.147 ( -2.484 1.420 0.043) 2.861 4.878 ( -7.438 17.979 -0.539) 19.464 6.680 ( -0.488 1.203 -1.628) 2.082 7.236 ( 6.702 -3.979 -5.894) 9.772 7.958 ( 0.020 3.859 1.727) 4.228 8.470 ( -1.650 -0.227 5.982) 6.210 9.516 ( -6.734 14.291 -0.959) 15.827 10.264 ( 3.350 -1.025 -4.617) 5.796 10.896 ( 1.021 -4.667 0.076) 4.778======================= Grid point 599 (125/213) =======================q-point: (-0.56 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.822 ( -4.530 4.816 2.619) 7.112 3.376 ( -3.298 0.735 -1.880) 3.866 3.708 ( -8.231 -2.156 -1.754) 8.687 4.201 ( 3.582 3.044 -0.083) 4.702 4.869 ( -12.026 14.249 -0.575) 18.654 6.684 ( -0.623 1.359 -1.656) 2.231 7.274 ( 3.572 -6.369 -5.460) 9.118 8.030 ( 5.542 1.275 -0.133) 5.689 8.412 ( -5.890 1.321 7.504) 9.631 9.515 ( -8.947 12.737 -0.918) 15.593 10.295 ( 2.220 -2.701 -5.046) 6.139 10.856 ( -0.599 -3.838 0.451) 3.911======================= Grid point 600 (126/213) =======================q-point: (-0.50 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.772 ( -6.312 3.583 3.176) 7.923 3.295 ( -9.083 3.043 -2.710) 9.955 3.560 ( -6.003 -0.809 -1.721) 6.297 4.248 ( -2.790 2.757 -0.162) 3.926 4.777 ( -9.901 7.064 -0.262) 12.165 6.677 ( -2.246 1.099 -1.608) 2.973 7.237 ( 0.570 -7.458 -4.871) 8.926 8.151 ( 5.829 0.609 0.584) 5.890 8.311 ( -6.054 1.393 6.205) 8.780 9.459 ( -10.975 9.968 -0.628) 14.839 10.274 ( -0.561 -5.031 -4.291) 6.636 10.820 ( 0.050 -1.350 -0.956) 1.655======================= Grid point 601 (127/213) =======================q-point: (-0.44 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.682 ( -7.902 2.843 4.249) 9.412 3.131 ( -14.708 5.540 -2.996) 16.000 3.497 ( -1.751 -0.141 -1.718) 2.457 4.140 ( -12.752 3.041 0.545) 13.120 4.701 ( -3.670 0.795 -1.365) 3.995 6.599 ( -7.922 -1.102 -0.909) 8.050 7.185 ( 2.064 -5.591 -3.749) 7.041 8.108 ( -6.443 -3.402 7.126) 10.191 8.361 ( 5.773 4.186 -1.883) 7.375 9.332 ( -13.088 5.273 -0.251) 14.113 10.178 ( -4.119 -5.787 -3.208) 7.794 10.845 ( 2.604 2.074 -2.987) 4.472======================= Grid point 612 (128/213) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.817 ( 3.731 4.615 3.532) 6.906 3.356 ( 5.344 3.520 -1.208) 6.513 3.569 ( 5.142 5.189 -2.541) 7.735 4.267 ( -0.459 1.115 -0.529) 1.317 4.863 ( 7.691 11.658 0.737) 13.986 6.688 ( 1.323 3.005 -1.877) 3.782 7.118 ( -2.888 0.925 -6.046) 6.764 8.092 ( -6.001 1.615 3.480) 7.123 8.388 ( 5.763 -0.659 4.250) 7.191 9.573 ( 5.960 9.919 -0.999) 11.614 10.193 ( -0.717 3.176 -3.265) 4.611 10.833 ( 1.444 -2.889 -1.213) 3.450======================= Grid point 613 (129/213) =======================q-point: ( 0.31 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.896 ( 0.621 4.113 3.305) 5.313 3.409 ( 0.649 0.180 -0.164) 0.693 3.731 ( 5.995 4.302 -1.868) 7.612 4.210 ( -3.950 -1.361 -0.779) 4.250 5.103 ( 2.263 16.116 0.805) 16.294 6.710 ( -0.851 1.742 -2.073) 2.838 7.103 ( 2.415 -3.681 -7.779) 8.938 8.007 ( -3.309 -0.984 2.412) 4.211 8.477 ( 2.378 2.899 6.752) 7.723 9.714 ( -0.863 10.377 -2.051) 10.613 10.218 ( 1.370 0.712 -3.212) 3.564 10.831 ( 1.555 -3.016 0.644) 3.454======================= Grid point 614 (130/213) =======================q-point: ( 0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.920 ( -2.116 3.286 3.369) 5.161 3.409 ( -0.646 0.168 0.089) 0.673 3.791 ( -2.238 0.045 -1.181) 2.531 4.175 ( 1.063 1.037 -1.169) 1.889 5.201 ( -8.563 13.673 0.620) 16.145 6.712 ( -0.871 1.972 -1.988) 2.932 7.118 ( 5.463 -7.349 -8.355) 12.396 7.980 ( 1.165 -0.435 2.027) 2.378 8.506 ( -2.411 2.686 7.562) 8.379 9.754 ( -5.494 9.217 -2.514) 11.020 10.244 ( 1.453 -0.903 -3.322) 3.736 10.821 ( 0.613 -2.800 1.557) 3.262======================= Grid point 616 (131/213) =======================q-point: (-0.56 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.890 ( -4.334 2.035 3.487) 5.923 3.394 ( -1.785 0.969 -0.226) 2.044 3.693 ( -8.080 0.633 -2.047) 8.359 4.236 ( 3.770 0.286 -0.729) 3.851 5.089 ( -15.584 7.092 0.737) 17.137 6.714 ( -0.998 1.263 -2.038) 2.597 7.132 ( 3.649 -6.323 -7.658) 10.580 8.036 ( 5.521 -0.574 1.637) 5.787 8.450 ( -6.297 1.962 7.459) 9.957 9.711 ( -8.630 6.108 -1.993) 10.759 10.240 ( -0.093 -2.592 -3.483) 4.343 10.807 ( 0.310 -0.729 0.851) 1.163======================= Grid point 630 (132/213) =======================q-point: ( 0.31 0.31 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.953 ( 0.966 1.573 3.757) 4.186 3.412 ( 0.217 0.146 0.699) 0.747 3.798 ( 1.882 2.238 -0.725) 3.012 4.180 ( -1.197 -1.287 -1.814) 2.526 5.349 ( 4.573 7.510 1.485) 8.917 6.739 ( 0.531 1.100 -1.909) 2.266 7.020 ( -2.426 -3.584 -9.838) 10.748 7.971 ( -1.003 -1.437 2.473) 3.031 8.538 ( 1.441 2.178 7.738) 8.166 9.849 ( 2.022 3.362 -3.876) 5.515 10.232 ( -0.037 0.448 -1.881) 1.934 10.795 ( -0.148 -0.741 2.009) 2.147======================= Grid point 813 (133/213) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.345 ( 0.000 0.000 10.340) 10.340 1.345 ( 0.000 -0.000 10.340) 10.340 3.270 ( 0.000 -0.000 0.604) 0.604 3.270 ( 0.000 0.000 0.604) 0.604 3.603 ( 0.000 0.000 39.616) 39.616 5.427 ( 0.000 -0.000 -13.243) 13.243 7.378 ( 0.000 0.000 0.158) 0.158 7.378 ( 0.000 -0.000 0.158) 0.158 8.192 ( 0.000 0.000 0.038) 0.038 8.192 ( 0.000 -0.000 0.038) 0.038 8.722 ( 0.000 0.000 -8.190) 8.190 11.937 ( 0.000 -0.000 1.469) 1.469======================= Grid point 814 (134/213) =======================q-point: ( 0.06 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.513 ( 12.343 7.126 7.726) 16.212 1.640 ( 22.964 13.258 10.159) 28.396 3.242 ( -1.876 -1.083 7.179) 7.499 3.273 ( 0.762 0.440 0.890) 1.252 3.708 ( 8.261 4.769 28.106) 29.681 5.455 ( 2.631 1.519 -11.782) 12.167 7.379 ( -0.033 -0.019 0.031) 0.049 7.548 ( 12.811 7.396 -3.510) 15.203 8.229 ( 3.310 1.911 0.240) 3.829 8.317 ( 8.403 4.852 0.476) 9.715 8.720 ( 2.004 1.157 -9.133) 9.422 11.835 ( -8.391 -4.844 1.867) 9.867======================= Grid point 815 (135/213) =======================q-point: ( 0.12 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( 14.932 8.621 4.415) 17.798 2.157 ( 19.543 11.283 11.265) 25.222 3.249 ( 3.590 2.073 6.498) 7.708 3.311 ( 2.741 1.582 1.074) 3.342 3.928 ( 10.799 6.235 14.879) 19.414 5.552 ( 6.094 3.518 -7.204) 10.070 7.377 ( -0.173 -0.100 -0.191) 0.276 7.831 ( 10.087 5.824 -4.429) 12.461 8.335 ( 5.943 3.431 0.595) 6.888 8.386 ( -2.004 -1.157 -1.792) 2.926 8.965 ( 18.706 10.800 -8.930) 23.373 11.598 ( -11.758 -6.788 1.530) 13.663======================= Grid point 816 (136/213) =======================q-point: ( 0.19 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.142 ( 11.616 6.706 1.657) 13.515 2.483 ( 10.799 6.235 10.484) 16.292 3.382 ( 6.435 3.715 1.007) 7.498 3.404 ( 5.595 3.230 0.984) 6.535 4.193 ( 12.406 7.163 3.884) 14.842 5.732 ( 9.923 5.729 -0.812) 11.487 7.370 ( -0.409 -0.236 -0.353) 0.590 7.903 ( -4.629 -2.672 2.224) 5.789 8.393 ( 4.494 2.595 -7.029) 8.737 8.486 ( 7.243 4.181 0.993) 8.422 9.411 ( 19.005 10.973 -6.186) 22.800 11.342 ( -10.331 -5.964 -0.699) 11.949======================= Grid point 817 (137/213) =======================q-point: ( 0.25 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.348 ( 6.828 3.942 -0.101) 7.885 2.716 ( 10.781 6.224 3.874) 13.037 3.489 ( 3.055 1.764 -1.640) 3.890 3.560 ( 8.017 4.629 0.502) 9.271 4.442 ( 8.501 4.908 -3.028) 10.273 5.998 ( 13.422 7.749 3.841) 15.967 7.358 ( -0.683 -0.394 -0.346) 0.861 7.712 ( -10.023 -5.787 5.432) 12.785 8.531 ( 6.142 3.546 -6.708) 9.762 8.650 ( 7.006 4.045 1.227) 8.182 9.784 ( 13.869 8.007 -2.570) 16.219 11.151 ( -6.421 -3.707 -3.860) 8.358======================= Grid point 818 (138/213) =======================q-point: ( 0.31 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.460 ( 3.397 1.961 -0.823) 4.008 2.973 ( 11.573 6.681 -3.486) 13.810 3.539 ( 2.002 1.156 -2.884) 3.696 3.751 ( 8.588 4.958 -0.126) 9.917 4.539 ( -0.168 -0.097 -3.493) 3.499 6.312 ( 13.521 7.806 3.864) 16.083 7.340 ( -0.908 -0.524 -0.241) 1.075 7.520 ( -5.748 -3.318 6.839) 9.530 8.637 ( 3.074 1.775 -4.464) 5.704 8.793 ( 5.547 3.203 1.208) 6.518 10.034 ( 8.465 4.887 -0.439) 9.784 11.053 ( -2.539 -1.466 -6.048) 6.721======================= Grid point 819 (139/213) =======================q-point: ( 0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.513 ( 1.486 0.858 -0.848) 1.914 3.187 ( 6.065 3.501 -8.737) 11.197 3.622 ( 6.455 3.727 -3.164) 8.098 3.932 ( 7.167 4.138 -0.487) 8.291 4.444 ( -7.701 -4.446 0.050) 8.893 6.556 ( 7.316 4.224 0.862) 8.492 7.318 ( -0.966 -0.558 -0.172) 1.129 7.501 ( 4.539 2.621 7.103) 8.827 8.666 ( -0.446 -0.257 -2.305) 2.362 8.896 ( 3.603 2.080 0.985) 4.275 10.175 ( 4.341 2.506 -0.699) 5.061 11.021 ( -0.667 -0.385 -5.994) 6.043======================= Grid point 820 (140/213) =======================q-point: ( 0.44 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.533 ( 0.321 0.185 -0.519) 0.638 3.233 ( -1.208 -0.697 -9.252) 9.357 3.816 ( 8.558 4.941 -4.541) 10.875 4.060 ( 3.950 2.281 -0.453) 4.584 4.238 ( -8.624 -4.979 3.708) 10.626 6.644 ( 1.326 0.766 -0.645) 1.661 7.299 ( -0.636 -0.367 -0.190) 0.759 7.694 ( 11.007 6.355 4.159) 13.373 8.621 ( -3.415 -1.971 -0.274) 3.952 8.956 ( 1.817 1.049 0.668) 2.202 10.245 ( 2.202 1.271 -2.348) 3.461 11.005 ( -1.113 -0.643 -4.177) 4.370======================= Grid point 821 (141/213) =======================q-point: (-0.50 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.529 ( -0.655 -0.378 -0.035) 0.757 3.162 ( -4.893 -2.825 -6.946) 8.954 3.828 ( -7.696 -4.443 1.864) 9.080 4.100 ( -0.530 -0.306 -0.115) 0.622 4.228 ( 8.007 4.623 -1.747) 9.410 6.649 ( -0.438 -0.253 -0.525) 0.729 7.293 ( 0.130 0.075 -0.274) 0.312 7.921 ( 7.567 4.369 -1.840) 8.929 8.530 ( -3.856 -2.226 2.866) 5.295 8.980 ( 0.321 0.185 0.366) 0.520 10.285 ( 1.391 0.803 -4.087) 4.391 10.964 ( -2.496 -1.441 -1.779) 3.387======================= Grid point 823 (142/213) =======================q-point: (-0.44 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.503 ( -1.708 -0.986 0.590) 2.058 3.016 ( -7.991 -4.613 -1.907) 9.422 3.641 ( -7.212 -4.164 3.026) 8.861 4.037 ( -4.861 -2.807 0.397) 5.627 4.432 ( 8.400 4.850 -4.158) 10.553 6.633 ( -1.044 -0.603 -0.192) 1.221 7.305 ( 0.846 0.488 -0.390) 1.052 7.980 ( -2.382 -1.376 -7.537) 8.023 8.489 ( 0.423 0.244 5.800) 5.820 8.971 ( -1.200 -0.693 0.135) 1.392 10.306 ( 0.244 0.141 -5.202) 5.210 10.898 ( -3.084 -1.781 0.253) 3.570======================= Grid point 824 (143/213) =======================q-point: (-0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.450 ( -3.010 -1.738 1.496) 3.784 2.817 ( -9.086 -5.246 4.411) 11.381 3.522 ( -3.512 -2.028 0.754) 4.125 3.893 ( -7.564 -4.367 0.930) 8.783 4.570 ( 3.403 1.965 -4.499) 5.974 6.587 ( -3.766 -2.174 -0.299) 4.358 7.327 ( 1.003 0.579 -0.474) 1.252 7.884 ( -4.079 -2.355 -6.910) 8.362 8.508 ( 0.212 0.122 3.559) 3.567 8.923 ( -3.073 -1.774 -0.040) 3.549 10.277 ( -3.318 -1.915 -5.276) 6.520 10.845 ( -1.088 -0.628 1.159) 1.709======================= Grid point 825 (144/213) =======================q-point: (-0.31 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.363 ( -4.864 -2.808 2.866) 6.306 2.634 ( -6.575 -3.796 9.767) 12.371 3.467 ( -1.862 -1.075 -0.618) 2.237 3.713 ( -8.142 -4.701 1.248) 9.484 4.574 ( -3.164 -1.827 -4.796) 6.029 6.433 ( -10.121 -5.843 -0.756) 11.711 7.346 ( 0.713 0.412 -0.461) 0.944 7.864 ( 2.905 1.677 -4.366) 5.506 8.473 ( -3.583 -2.068 0.381) 4.154 8.830 ( -5.232 -3.021 -0.188) 6.045 10.136 ( -9.396 -5.425 -4.902) 11.906 10.871 ( 3.664 2.115 1.250) 4.411======================= Grid point 826 (145/213) =======================q-point: (-0.25 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.223 ( -7.715 -4.455 4.736) 10.090 2.533 ( -2.542 -1.467 14.028) 14.331 3.414 ( -3.468 -2.002 -0.074) 4.005 3.540 ( -6.915 -3.993 1.153) 8.068 4.432 ( -9.089 -5.247 -4.415) 11.386 6.149 ( -14.254 -8.230 -1.123) 16.497 7.359 ( 0.393 0.227 -0.339) 0.566 8.002 ( 8.457 4.883 -2.926) 10.195 8.347 ( -7.347 -4.242 -2.290) 8.787 8.690 ( -7.066 -4.079 -0.287) 8.164 9.853 ( -15.714 -9.073 -5.756) 19.037 11.012 ( 8.834 5.100 1.935) 10.383======================= Grid point 827 (146/213) =======================q-point: (-0.19 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.009 ( -11.291 -6.519 6.854) 14.730 2.484 ( -3.592 -2.074 15.184) 15.740 3.293 ( -6.952 -4.014 3.253) 8.662 3.409 ( -4.671 -2.697 0.751) 5.446 4.190 ( -11.587 -6.690 -0.110) 13.380 5.832 ( -13.052 -7.536 -3.036) 15.374 7.366 ( 0.248 0.143 -0.151) 0.324 8.093 ( -7.971 -4.602 -3.901) 9.997 8.263 ( 6.844 3.951 -3.324) 8.573 8.521 ( -7.697 -4.444 -0.293) 8.893 9.434 ( -21.207 -12.244 -7.456) 25.598 11.260 ( 12.808 7.395 2.896) 15.070======================= Grid point 828 (147/213) =======================q-point: (-0.12 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.725 ( -13.365 -7.716 8.860) 17.795 2.250 ( -19.034 -10.989 9.546) 23.963 3.180 ( -1.105 -0.638 10.207) 10.286 3.329 ( -2.564 -1.480 0.424) 2.990 3.935 ( -10.889 -6.287 10.959) 16.679 5.587 ( -8.368 -4.831 -7.511) 12.238 7.371 ( 0.223 0.129 0.037) 0.260 7.838 ( -12.770 -7.373 -5.257) 15.654 8.357 ( -6.556 -3.785 -0.210) 7.573 8.432 ( 4.999 2.886 -2.718) 6.380 8.935 ( -20.860 -12.043 -8.312) 25.480 11.565 ( 13.548 7.822 3.036) 15.936======================= Grid point 829 (148/213) =======================q-point: (-0.06 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.449 ( -9.838 -5.680 10.432) 15.423 1.703 ( -25.320 -14.618 7.733) 30.242 3.223 ( 3.203 1.849 8.458) 9.231 3.287 ( -1.224 -0.707 0.393) 1.467 3.709 ( -8.487 -4.900 27.152) 28.866 5.459 ( -3.191 -1.842 -11.773) 12.336 7.375 ( 0.178 0.103 0.154) 0.257 7.544 ( -12.313 -7.109 -3.422) 14.624 8.238 ( -3.788 -2.187 -0.089) 4.375 8.335 ( -11.354 -6.555 0.086) 13.111 8.705 ( 0.122 0.071 -8.841) 8.842 11.830 ( 9.031 5.214 2.113) 10.640======================= Grid point 831 (149/213) =======================q-point: ( 0.06 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( 13.069 13.339 7.626) 20.172 2.070 ( 8.916 24.022 9.059) 27.177 3.202 ( 1.892 -1.179 9.465) 9.724 3.310 ( 0.815 2.773 0.675) 2.968 3.865 ( 5.652 10.375 16.592) 20.369 5.530 ( 2.585 6.476 -8.775) 11.208 7.377 ( 0.201 -0.116 0.013) 0.232 7.761 ( 7.481 12.575 -5.210) 15.532 8.310 ( 2.389 5.519 -0.131) 6.016 8.429 ( -1.818 2.249 -0.804) 3.001 8.834 ( 10.357 14.260 -9.192) 19.877 11.656 ( -6.167 -12.700 2.338) 14.311======================= Grid point 832 (150/213) =======================q-point: ( 0.12 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.063 ( 11.558 13.891 3.619) 18.429 2.382 ( 8.200 9.685 11.713) 17.270 3.291 ( 6.467 3.009 3.534) 7.960 3.382 ( 3.382 5.163 0.804) 6.224 4.086 ( 8.992 9.538 6.901) 14.814 5.675 ( 5.602 9.107 -3.455) 11.236 7.375 ( -0.376 -0.222 -0.187) 0.475 7.949 ( 0.886 5.795 -1.142) 5.972 8.344 ( 1.305 -1.938 -4.813) 5.351 8.473 ( 3.156 8.899 0.284) 9.446 9.233 ( 15.974 15.889 -7.577) 23.771 11.412 ( -7.771 -11.582 0.955) 13.980======================= Grid point 833 (151/213) =======================q-point: ( 0.19 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.335 ( 5.102 12.193 1.013) 13.256 2.590 ( 9.996 4.690 7.604) 13.407 3.418 ( 5.230 1.223 -0.200) 5.375 3.525 ( 5.464 8.013 0.356) 9.705 4.340 ( 9.978 7.456 -0.695) 12.475 5.896 ( 9.067 10.847 1.715) 14.241 7.354 ( -1.000 -1.936 -0.244) 2.193 7.871 ( -10.406 0.354 4.242) 11.243 8.438 ( 7.661 1.858 -7.299) 10.743 8.633 ( 3.942 10.257 0.758) 11.014 9.626 ( 14.539 10.540 -4.321) 18.470 11.194 ( -5.735 -8.729 -1.927) 10.621======================= Grid point 834 (152/213) =======================q-point: ( 0.25 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.482 ( 0.864 8.811 0.069) 8.853 2.835 ( 12.290 6.455 -0.017) 13.882 3.488 ( 3.312 -0.921 -2.176) 4.068 3.711 ( 5.857 10.095 -0.000) 11.671 4.522 ( 4.239 3.408 -3.541) 6.491 6.182 ( 11.722 10.602 3.776) 16.249 7.300 ( -0.893 -5.698 0.268) 5.774 7.702 ( -11.045 5.054 5.576) 13.365 8.570 ( 5.856 0.375 -5.358) 7.946 8.793 ( 2.816 10.404 0.844) 10.811 9.920 ( 10.815 5.818 -1.346) 12.355 11.057 ( -2.158 -5.671 -4.771) 7.719======================= Grid point 835 (153/213) =======================q-point: ( 0.31 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.554 ( -1.144 7.003 -0.365) 7.105 3.100 ( 10.074 6.539 -6.174) 13.504 3.538 ( 4.660 -0.542 -2.618) 5.372 3.905 ( 4.941 10.199 -0.457) 11.342 4.534 ( -4.704 0.173 -1.815) 5.044 6.462 ( 9.758 7.123 2.051) 12.254 7.242 ( 2.331 -6.310 1.115) 6.818 7.620 ( -7.292 10.223 5.683) 13.783 8.635 ( 2.711 -1.807 -3.097) 4.495 8.923 ( 0.677 9.875 0.765) 9.928 10.106 ( 6.609 2.521 -0.455) 7.089 11.003 ( 0.601 -3.360 -5.858) 6.780======================= Grid point 836 (154/213) =======================q-point: ( 0.38 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.588 ( -2.429 6.300 -0.249) 6.756 3.246 ( 1.307 2.749 -8.775) 9.288 3.676 ( 10.439 2.117 -3.157) 11.109 4.059 ( 2.329 7.492 -0.467) 7.859 4.394 ( -10.774 0.715 1.414) 10.889 6.616 ( 3.401 1.938 -0.268) 3.924 7.267 ( 4.427 -2.476 0.306) 5.082 7.665 ( 0.668 11.094 5.307) 12.316 8.629 ( -0.497 -3.088 -1.126) 3.324 9.007 ( -1.547 8.992 0.602) 9.144 10.204 ( 3.642 0.519 -1.529) 3.984 10.993 ( 0.888 -2.263 -4.794) 5.375======================= Grid point 837 (155/213) =======================q-point: ( 0.44 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.597 ( -3.500 6.004 0.144) 6.951 3.231 ( -4.104 0.759 -7.610) 8.679 3.835 ( 3.331 -2.311 -2.000) 4.520 4.103 ( -0.333 1.090 0.929) 1.471 4.285 ( -5.591 10.071 0.365) 11.524 6.648 ( 0.304 -0.190 -0.706) 0.791 7.303 ( 0.793 0.673 -0.470) 1.142 7.836 ( 7.133 7.139 1.604) 10.219 8.565 ( -3.113 -3.091 1.220) 4.553 9.049 ( -3.289 8.074 0.377) 8.727 10.253 ( 2.420 -0.422 -3.253) 4.076 10.975 ( -0.734 -2.239 -2.641) 3.539======================= Grid point 838 (156/213) =======================q-point: (-0.50 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.586 ( -4.623 5.793 0.640) 7.439 3.133 ( -8.031 0.118 -4.488) 9.201 3.717 ( -7.398 -5.965 2.817) 9.912 4.118 ( -3.160 2.280 0.087) 3.898 4.379 ( 3.884 9.505 -2.984) 10.693 6.641 ( -0.544 -0.423 -0.457) 0.827 7.315 ( -0.353 1.189 -0.743) 1.446 7.979 ( 2.927 1.965 -4.582) 5.782 8.490 ( -2.008 -1.716 4.820) 5.496 9.055 ( -4.739 7.115 0.156) 8.551 10.282 ( 1.800 -1.040 -4.645) 5.089 10.924 ( -2.361 -2.607 -0.497) 3.552======================= Grid point 839 (157/213) =======================q-point: (-0.44 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.553 ( -5.918 5.560 1.259) 8.217 2.963 ( -11.440 -0.566 0.851) 11.485 3.561 ( -4.634 -3.905 1.539) 6.252 4.026 ( -9.198 1.490 0.824) 9.355 4.532 ( 4.354 5.045 -3.845) 7.694 6.618 ( -1.901 -0.889 -0.333) 2.125 7.315 ( 0.172 -0.785 -1.246) 1.482 7.967 ( -4.799 1.671 -6.823) 8.508 8.476 ( 1.604 -1.855 5.361) 5.895 9.025 ( -6.362 5.832 -0.029) 8.630 10.283 ( -0.194 -2.465 -5.190) 5.749 10.857 ( -2.047 -2.342 0.819) 3.216======================= Grid point 840 (158/213) =======================q-point: (-0.38 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.493 ( -7.599 5.432 2.098) 9.574 2.759 ( -11.190 -0.597 6.078) 12.748 3.481 ( -1.815 -2.099 -0.493) 2.818 3.858 ( -11.285 0.513 1.411) 11.385 4.596 ( -0.476 0.540 -4.065) 4.128 6.531 ( -6.874 -3.521 -0.601) 7.747 7.313 ( 1.896 -2.575 -1.465) 3.518 7.918 ( -4.114 6.143 -4.423) 8.615 8.471 ( 0.251 -3.756 2.268) 4.395 8.950 ( -8.257 4.052 -0.176) 9.199 10.205 ( -5.113 -5.471 -4.760) 8.873 10.834 ( 1.593 -0.337 0.910) 1.865======================= Grid point 841 (159/213) =======================q-point: (-0.31 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.395 ( -10.603 5.382 3.139) 12.298 2.599 ( -6.889 -0.121 10.547) 12.598 3.439 ( -1.676 -1.598 -1.043) 2.540 3.670 ( -10.832 -0.036 1.655) 10.958 4.523 ( -6.459 -3.140 -4.304) 8.373 6.308 ( -12.987 -6.641 -0.740) 14.605 7.334 ( 2.600 -1.407 -0.936) 3.101 7.969 ( 2.006 7.785 -2.128) 8.316 8.399 ( -3.866 -4.853 -1.211) 6.322 8.826 ( -9.943 2.092 -0.237) 10.164 9.997 ( -11.338 -8.407 -4.780) 14.902 10.915 ( 6.797 2.468 0.986) 7.298======================= Grid point 842 (160/213) =======================q-point: (-0.25 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( -14.674 4.300 4.840) 16.039 2.521 ( -3.078 -0.310 13.628) 13.975 3.371 ( -4.924 -1.821 0.472) 5.271 3.502 ( -8.542 -0.426 1.334) 8.656 4.331 ( -11.135 -4.527 -2.671) 12.313 5.999 ( -14.689 -6.709 -1.245) 16.197 7.360 ( 1.143 0.025 -0.400) 1.211 8.109 ( 5.478 3.620 0.234) 6.570 8.256 ( -6.511 -3.092 -5.631) 9.147 8.662 ( -10.678 0.634 -0.208) 10.698 9.664 ( -17.704 -9.216 -6.181) 20.894 11.107 ( 11.629 4.388 1.783) 12.556======================= Grid point 843 (161/213) =======================q-point: (-0.19 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.987 ( -18.106 3.253 6.573) 19.535 2.419 ( -9.329 -4.256 12.617) 16.258 3.247 ( -6.797 -0.056 5.089) 8.491 3.382 ( -5.198 -0.439 0.708) 5.265 4.089 ( -12.348 -3.132 4.399) 13.477 5.715 ( -11.884 -4.255 -4.149) 13.287 7.373 ( 0.156 0.435 -0.090) 0.470 8.003 ( -11.429 -3.796 -3.562) 12.558 8.315 ( 6.939 1.251 -3.550) 7.894 8.492 ( -9.055 0.199 -0.312) 9.063 9.235 ( -23.147 -6.383 -7.848) 25.261 11.378 ( 14.751 4.231 2.468) 15.543======================= Grid point 848 (162/213) =======================q-point: ( 0.12 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.332 ( 11.913 12.676 3.069) 17.664 2.513 ( 3.167 4.506 10.773) 12.099 3.363 ( 3.639 3.667 0.547) 5.195 3.509 ( 5.623 8.056 0.989) 9.874 4.283 ( 6.188 10.260 -0.311) 11.985 5.902 ( 4.682 13.866 -0.420) 14.641 7.358 ( -1.370 -1.804 -0.331) 2.289 8.041 ( -7.161 3.149 3.443) 8.547 8.317 ( 7.294 -0.096 -8.008) 10.833 8.671 ( 5.223 10.823 0.223) 12.020 9.551 ( 8.136 16.067 -5.757) 18.907 11.175 ( -4.121 -11.959 0.293) 12.653======================= Grid point 849 (163/213) =======================q-point: ( 0.19 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.560 ( 1.903 8.968 2.823) 9.593 2.693 ( 12.058 7.409 2.439) 14.361 3.433 ( 2.528 0.360 -1.603) 3.015 3.714 ( 6.830 11.217 0.708) 13.152 4.475 ( 6.048 6.390 -2.477) 9.141 6.138 ( 7.221 13.346 1.833) 15.285 7.282 ( -3.307 -5.259 -0.386) 6.224 7.935 ( -9.021 6.016 5.288) 12.064 8.452 ( 7.557 -0.689 -6.313) 9.871 8.867 ( 3.701 13.169 0.365) 13.684 9.815 ( 8.610 8.888 -2.882) 12.706 11.021 ( -2.037 -8.562 -2.515) 9.153======================= Grid point 850 (164/213) =======================q-point: ( 0.25 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.649 ( -0.292 7.642 1.335) 7.763 2.985 ( 11.996 9.076 -3.059) 15.350 3.469 ( 2.577 -0.787 -2.343) 3.571 3.937 ( 5.233 12.451 0.026) 13.506 4.586 ( 0.859 3.613 -2.055) 4.244 6.390 ( 8.189 10.194 1.763) 13.194 7.171 ( -1.690 -6.674 0.014) 6.885 7.868 ( -8.671 10.706 5.793) 14.945 8.543 ( 5.353 -3.075 -3.852) 7.277 9.040 ( 0.636 14.336 0.274) 14.353 10.013 ( 7.357 3.809 -1.084) 8.355 10.943 ( 0.945 -5.646 -4.406) 7.223======================= Grid point 851 (165/213) =======================q-point: ( 0.31 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.704 ( -2.089 7.782 0.716) 8.089 3.231 ( 6.027 6.659 -6.451) 11.058 3.538 ( 7.040 0.987 -2.047) 7.398 4.110 ( 1.819 9.298 -0.234) 9.477 4.578 ( -6.299 5.550 -0.332) 8.402 6.577 ( 4.578 4.527 0.155) 6.441 7.139 ( 4.891 -4.302 0.094) 6.515 7.847 ( -6.766 11.837 5.379) 14.656 8.578 ( 2.769 -3.546 -1.553) 4.760 9.162 ( -2.609 14.125 0.143) 14.365 10.137 ( 4.822 0.744 -1.159) 5.015 10.932 ( 2.641 -3.615 -4.312) 6.216======================= Grid point 852 (166/213) =======================q-point: ( 0.38 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.733 ( -3.542 7.930 0.860) 8.727 3.302 ( -1.749 3.031 -6.095) 7.028 3.716 ( 9.248 2.049 -2.713) 9.853 4.148 ( -3.109 1.315 1.106) 3.552 4.535 ( -8.564 13.724 -0.142) 16.177 6.640 ( 0.821 0.720 -0.692) 1.293 7.223 ( 7.287 -2.734 -1.001) 7.847 7.876 ( -1.954 9.419 3.598) 10.271 8.570 ( -0.371 -2.204 0.708) 2.344 9.230 ( -5.097 13.278 -0.007) 14.223 10.200 ( 3.023 -0.782 -2.425) 3.954 10.942 ( 1.669 -2.792 -2.710) 4.234======================= Grid point 853 (167/213) =======================q-point: ( 0.44 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.739 ( -4.781 7.757 1.237) 9.195 3.267 ( -5.459 2.834 -4.620) 7.693 3.766 ( -3.736 -4.001 0.478) 5.494 4.139 ( 1.999 2.607 -0.017) 3.285 4.546 ( -7.751 15.507 -1.080) 17.369 6.646 ( -0.217 0.097 -0.732) 0.769 7.289 ( 3.602 -3.134 -1.992) 5.173 7.956 ( 2.466 5.093 -0.139) 5.660 8.525 ( -3.141 -0.543 3.338) 4.615 9.253 ( -6.853 12.237 -0.137) 14.026 10.233 ( 2.323 -1.539 -3.771) 4.688 10.923 ( -0.696 -2.929 -0.829) 3.123======================= Grid point 855 (168/213) =======================q-point: (-0.50 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.721 ( -5.925 7.091 1.696) 9.395 3.169 ( -10.043 3.399 -2.017) 10.793 3.611 ( -6.597 -4.676 1.628) 8.248 4.179 ( -3.379 3.636 -0.089) 4.965 4.578 ( -3.321 10.646 -1.846) 11.304 6.638 ( -0.949 0.163 -0.675) 1.176 7.285 ( 0.885 -5.136 -2.853) 5.941 8.037 ( 1.006 4.645 -3.792) 6.080 8.463 ( -2.893 -1.172 5.751) 6.543 9.237 ( -8.453 10.864 -0.211) 13.767 10.246 ( 1.345 -2.623 -4.574) 5.441 10.867 ( -2.125 -3.090 0.445) 3.776======================= Grid point 856 (169/213) =======================q-point: (-0.44 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.677 ( -6.868 5.997 2.406) 9.430 2.996 ( -13.925 3.763 1.290) 14.482 3.495 ( -2.877 -2.722 -0.313) 3.973 4.084 ( -11.470 3.967 1.042) 12.181 4.621 ( -1.131 3.949 -2.231) 4.675 6.600 ( -3.995 -0.966 -0.715) 4.172 7.239 ( 1.459 -6.610 -3.260) 7.513 8.076 ( -4.032 8.817 -3.743) 10.392 8.413 ( 0.368 -4.574 4.938) 6.741 9.175 ( -10.348 8.791 -0.229) 13.581 10.210 ( -1.838 -4.962 -4.402) 6.883 10.814 ( -0.453 -1.761 0.483) 1.882======================= Grid point 857 (170/213) =======================q-point: (-0.38 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.610 ( -7.410 5.224 3.623) 9.763 2.795 ( -13.907 3.975 3.371) 14.851 3.447 ( -1.098 -1.264 -1.579) 2.302 3.898 ( -13.857 3.051 1.757) 14.297 4.594 ( -4.309 -0.503 -2.759) 5.142 6.455 ( -10.476 -3.923 -0.630) 11.204 7.238 ( 4.962 -4.301 -2.280) 6.951 8.080 ( -4.962 7.989 0.029) 9.404 8.381 ( 0.592 -4.287 -0.072) 4.329 9.055 ( -12.209 5.763 -0.172) 13.501 10.075 ( -7.067 -7.106 -3.769) 10.707 10.839 ( 4.065 0.974 -0.252) 4.188======================= Grid point 858 (171/213) =======================q-point: (-0.31 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.523 ( -10.684 6.346 3.781) 12.989 2.615 ( -9.624 1.399 6.656) 11.785 3.417 ( -1.932 -0.357 -1.383) 2.403 3.692 ( -12.913 1.678 1.735) 13.137 4.470 ( -8.717 -1.657 -2.957) 9.353 6.192 ( -14.622 -4.776 0.022) 15.382 7.302 ( 5.131 -1.586 -1.038) 5.470 8.072 ( -0.183 -0.796 3.643) 3.734 8.343 ( -3.528 1.822 -5.829) 7.053 8.879 ( -12.961 2.117 0.006) 13.133 9.844 ( -12.410 -5.884 -4.192) 14.360 10.967 ( 8.713 2.805 -0.313) 9.159======================= Grid point 866 (172/213) =======================q-point: ( 0.19 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.677 ( 4.290 4.618 3.859) 7.391 2.884 ( 11.596 10.738 -0.738) 15.821 3.438 ( 0.845 0.397 -2.104) 2.302 3.946 ( 8.235 11.998 1.029) 14.589 4.589 ( 3.230 5.261 -1.729) 6.411 6.392 ( 4.555 12.041 0.265) 12.876 7.172 ( -5.301 -5.263 -1.509) 7.620 8.084 ( -4.181 8.667 5.919) 11.298 8.406 ( 5.537 -3.954 -4.675) 8.255 9.122 ( 6.702 12.319 0.012) 14.025 9.976 ( 2.377 7.631 -2.448) 8.359 10.876 ( -0.094 -5.892 -2.225) 6.299======================= Grid point 867 (173/213) =======================q-point: ( 0.25 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.779 ( 1.610 5.940 2.118) 6.508 3.173 ( 9.913 9.522 -3.284) 14.132 3.466 ( 2.596 0.749 -2.024) 3.375 4.160 ( 3.521 9.183 -0.038) 9.835 4.686 ( 1.360 7.321 -0.103) 7.447 6.562 ( 3.758 7.044 -0.266) 7.988 7.060 ( -1.287 -4.333 -1.723) 4.837 8.077 ( -7.291 9.321 5.583) 13.085 8.466 ( 6.155 -3.845 -1.867) 7.493 9.324 ( 1.646 13.904 -0.231) 14.003 10.076 ( 3.390 2.866 -1.631) 4.730 10.850 ( 2.313 -3.575 -2.869) 5.134======================= Grid point 868 (174/213) =======================q-point: ( 0.31 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.846 ( -0.947 6.723 1.738) 7.009 3.342 ( 1.424 4.305 -3.552) 5.760 3.588 ( 8.927 4.120 -2.362) 10.112 4.216 ( -2.817 1.513 0.351) 3.217 4.787 ( -2.746 15.412 0.048) 15.655 6.641 ( 0.591 2.198 -0.772) 2.403 7.063 ( 5.812 -3.943 -2.228) 7.368 8.031 ( -6.138 5.616 3.787) 9.141 8.533 ( 3.495 0.089 1.152) 3.681 9.445 ( -3.211 13.984 -0.593) 14.360 10.144 ( 2.886 0.362 -1.886) 3.466 10.872 ( 3.143 -2.459 -2.023) 4.474======================= Grid point 869 (175/213) =======================q-point: ( 0.38 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.879 ( -2.991 6.765 1.900) 7.637 3.360 ( -2.255 2.823 -2.623) 4.465 3.751 ( 3.864 1.341 -1.735) 4.443 4.153 ( -2.435 -0.077 0.539) 2.495 4.867 ( -8.342 18.778 -0.457) 20.553 6.653 ( -0.264 0.803 -0.867) 1.211 7.135 ( 7.615 -6.687 -3.273) 10.650 8.000 ( -2.017 3.096 1.930) 4.169 8.571 ( -0.809 2.403 3.233) 4.109 9.496 ( -6.182 13.097 -0.822) 14.506 10.183 ( 1.973 -0.590 -2.706) 3.400 10.889 ( 1.411 -2.528 -0.584) 2.953======================= Grid point 870 (176/213) =======================q-point: (-0.56 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.877 ( -4.661 5.957 2.189) 7.875 3.332 ( -4.822 3.477 -1.851) 6.226 3.694 ( -7.280 -3.108 0.399) 7.926 4.191 ( 3.674 2.358 -0.826) 4.443 4.860 ( -12.300 15.731 -0.224) 19.970 6.655 ( -0.492 0.890 -0.968) 1.404 7.166 ( 4.940 -9.015 -4.308) 11.146 8.034 ( 2.691 2.923 0.227) 3.980 8.544 ( -5.007 1.948 4.590) 7.066 9.496 ( -8.156 11.758 -0.799) 14.332 10.200 ( 1.186 -1.584 -3.489) 4.011 10.865 ( -1.046 -2.865 0.448) 3.083======================= Grid point 871 (177/213) =======================q-point: (-0.50 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.837 ( -5.996 4.425 2.564) 7.881 3.252 ( -9.920 4.579 -0.924) 10.965 3.538 ( -5.993 -2.700 -0.307) 6.580 4.242 ( -1.848 2.304 -0.478) 2.993 4.777 ( -10.968 8.928 0.238) 14.145 6.648 ( -1.796 0.710 -1.024) 2.186 7.133 ( 2.225 -8.955 -4.592) 10.307 8.139 ( 4.883 4.408 -1.241) 6.694 8.443 ( -7.385 -0.542 5.364) 9.143 9.446 ( -10.236 9.463 -0.567) 13.951 10.184 ( -0.510 -3.460 -3.680) 5.077 10.814 ( -1.523 -1.865 0.359) 2.435======================= Grid point 872 (178/213) =======================q-point: (-0.44 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.764 ( -6.582 2.834 3.105) 7.810 3.088 ( -14.239 4.896 -0.686) 15.073 3.458 ( -1.853 -0.898 -1.627) 2.624 4.153 ( -11.014 2.387 0.492) 11.280 4.683 ( -6.536 2.170 -0.311) 6.893 6.580 ( -6.860 -1.152 -0.847) 7.008 7.107 ( 4.182 -5.535 -3.362) 7.709 8.228 ( -2.709 0.373 2.455) 3.676 8.331 ( -0.989 1.506 0.550) 1.883 9.326 ( -12.608 5.166 -0.268) 13.628 10.108 ( -3.891 -4.513 -3.000) 6.672 10.802 ( 1.239 0.875 -0.967) 1.799======================= Grid point 883 (179/213) =======================q-point: ( 0.25 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.885 ( 3.140 4.807 2.553) 6.284 3.327 ( 6.183 5.459 -1.314) 8.352 3.518 ( 4.246 5.178 -1.982) 6.983 4.258 ( -0.438 0.808 -0.362) 0.988 4.883 ( 7.899 12.131 0.964) 14.508 6.655 ( 1.107 2.547 -1.104) 2.988 7.007 ( -3.345 -1.322 -4.036) 5.406 8.153 ( -5.307 -2.293 2.152) 6.169 8.467 ( 6.321 4.848 2.821) 8.451 9.552 ( 5.278 8.965 -0.843) 10.437 10.130 ( 0.045 2.715 -2.316) 3.569 10.811 ( 1.724 -0.465 -0.778) 1.948======================= Grid point 884 (180/213) =======================q-point: ( 0.31 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.961 ( 0.240 4.823 2.492) 5.435 3.401 ( 0.227 1.962 -0.606) 2.066 3.687 ( 6.718 5.558 -2.034) 8.953 4.199 ( -3.790 -2.484 -0.188) 4.535 5.119 ( 1.370 16.864 0.537) 16.928 6.673 ( -0.664 1.395 -1.195) 1.953 6.967 ( 2.616 -6.047 -4.604) 8.038 8.056 ( -3.288 -1.679 1.979) 4.190 8.593 ( 2.508 4.885 3.880) 6.723 9.672 ( -0.889 8.614 -1.673) 8.820 10.163 ( 1.018 1.630 -1.843) 2.663 10.839 ( 1.972 -0.952 0.075) 2.192======================= Grid point 885 (181/213) =======================q-point: ( 0.38 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.986 ( -2.338 4.002 2.597) 5.313 3.406 ( -1.426 1.787 -0.265) 2.301 3.769 ( -2.264 0.744 -0.727) 2.492 4.151 ( 1.448 -0.225 -0.951) 1.747 5.213 ( -9.222 15.080 0.490) 17.683 6.675 ( -0.664 1.531 -1.284) 2.105 6.969 ( 6.308 -9.366 -5.245) 12.451 8.022 ( 0.387 0.031 1.679) 1.723 8.636 ( -2.271 3.276 4.404) 5.940 9.704 ( -4.370 7.430 -1.965) 8.841 10.186 ( 0.056 0.776 -1.997) 2.143 10.847 ( 0.376 -1.692 0.840) 1.926======================= Grid point 887 (182/213) =======================q-point: (-0.56 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.960 ( -4.441 2.315 2.676) 5.678 3.389 ( -2.991 1.986 -0.226) 3.597 3.657 ( -8.997 -0.306 -1.055) 9.064 4.218 ( 4.431 0.248 -0.851) 4.518 5.108 ( -15.698 8.009 0.892) 17.646 6.677 ( -0.825 1.033 -1.308) 1.860 6.989 ( 5.237 -7.136 -5.364) 10.350 8.070 ( 4.566 0.632 1.296) 4.788 8.581 ( -6.725 1.454 4.501) 8.222 9.671 ( -7.057 5.160 -1.579) 8.883 10.175 ( -1.201 -1.054 -2.396) 2.880 10.824 ( -1.122 -0.893 0.690) 1.591======================= Grid point 901 (183/213) =======================q-point: ( 0.31 0.31 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.027 ( 1.023 1.764 2.794) 3.459 3.425 ( 0.457 0.652 0.476) 0.927 3.783 ( 2.548 3.481 -0.585) 4.354 4.144 ( -1.765 -2.381 -1.412) 3.283 5.379 ( 4.842 8.057 1.168) 9.472 6.702 ( 0.706 1.428 -1.494) 2.184 6.846 ( -3.146 -5.047 -6.003) 8.451 8.020 ( -0.791 -1.241 1.880) 2.388 8.672 ( 1.465 2.401 4.513) 5.318 9.775 ( 1.371 2.317 -2.702) 3.814 10.197 ( 0.578 1.266 -1.264) 1.880 10.831 ( 0.150 -0.029 1.220) 1.229======================= Grid point 1084 (184/213) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 111Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.455 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 -0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 -0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 -0.000 0.000) 0.000 8.629 ( 0.000 -0.000 0.000) 0.000 11.953 ( 0.000 -0.000 0.000) 0.000======================= Grid point 1086 (185/213) =======================q-point: ( 0.06 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.579 ( 10.095 5.828 -1.598) 11.766 1.769 ( 23.642 13.650 1.610) 27.347 3.283 ( 0.227 0.131 -0.364) 0.448 3.288 ( 1.033 0.596 0.372) 1.249 4.089 ( -0.016 -0.009 -0.224) 0.225 5.284 ( 5.486 3.168 0.184) 6.338 7.378 ( -0.170 -0.098 -0.088) 0.215 7.511 ( 10.427 6.020 -0.091) 12.040 8.234 ( 3.588 2.071 0.236) 4.150 8.332 ( 10.198 5.888 0.601) 11.791 8.610 ( 0.103 0.060 -0.537) 0.550 11.854 ( -8.385 -4.841 -0.119) 9.683======================= Grid point 1088 (186/213) =======================q-point: ( 0.12 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.853 ( 12.966 7.486 -2.799) 15.231 2.314 ( 21.126 12.197 2.872) 24.563 3.290 ( 1.086 0.627 -1.362) 1.851 3.328 ( 2.720 1.570 0.468) 3.175 4.108 ( 2.217 1.280 -1.008) 2.751 5.473 ( 11.017 6.361 1.307) 12.788 7.373 ( -0.293 -0.169 -0.150) 0.370 7.782 ( 12.255 7.076 0.006) 14.151 8.348 ( 6.324 3.651 0.567) 7.324 8.382 ( -5.294 -3.057 1.401) 6.272 8.862 ( 20.590 11.887 -0.892) 23.792 11.606 ( -12.830 -7.408 -0.781) 14.836======================= Grid point 1090 (187/213) =======================q-point: ( 0.19 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.122 ( 10.392 6.000 -3.388) 12.469 2.629 ( 7.276 4.201 1.498) 8.534 3.357 ( 4.261 2.460 -2.652) 5.589 3.416 ( 5.163 2.981 0.118) 5.963 4.211 ( 7.036 4.062 -1.385) 8.242 5.762 ( 14.138 8.162 3.097) 16.616 7.365 ( -0.397 -0.229 -0.113) 0.472 7.983 ( 2.118 1.223 5.211) 5.756 8.272 ( -0.379 -0.219 -3.684) 3.709 8.508 ( 7.544 4.356 0.896) 8.757 9.352 ( 21.152 12.212 0.481) 24.429 11.313 ( -12.425 -7.174 -2.004) 14.487======================= Grid point 1092 (188/213) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.312 ( 6.479 3.741 -3.226) 8.147 2.734 ( 3.950 2.280 -3.720) 5.885 3.434 ( 2.292 1.323 -2.413) 3.581 3.559 ( 7.378 4.260 -0.533) 8.536 4.391 ( 7.659 4.422 -0.781) 8.879 6.091 ( 14.587 8.422 4.141) 17.345 7.354 ( -0.557 -0.322 0.031) 0.644 7.863 ( -8.584 -4.956 8.216) 12.875 8.395 ( 7.516 4.339 -5.420) 10.232 8.675 ( 7.076 4.085 1.051) 8.238 9.774 ( 15.835 9.143 1.623) 18.357 11.072 ( -8.594 -4.962 -3.459) 10.509======================= Grid point 1094 (189/213) =======================q-point: ( 0.31 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.423 ( 3.650 2.108 -2.530) 4.916 2.846 ( 5.926 3.421 -8.739) 11.099 3.477 ( 2.120 1.224 -1.950) 3.130 3.738 ( 8.197 4.732 -1.008) 9.519 4.509 ( 2.246 1.297 0.914) 2.750 6.391 ( 11.316 6.534 3.147) 13.441 7.339 ( -0.801 -0.463 0.183) 0.943 7.701 ( -4.552 -2.628 9.400) 10.769 8.536 ( 4.615 2.664 -4.623) 7.054 8.817 ( 5.388 3.111 0.971) 6.296 10.056 ( 9.116 5.263 2.468) 10.812 10.936 ( -3.450 -1.992 -4.602) 6.086======================= Grid point 1096 (190/213) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.485 ( 2.018 1.165 -1.649) 2.855 2.979 ( 5.179 2.990 -9.913) 11.577 3.556 ( 5.420 3.129 -2.532) 6.751 3.915 ( 7.212 4.164 -1.005) 8.388 4.483 ( -4.391 -2.535 3.345) 6.074 6.575 ( 4.924 2.843 0.780) 5.739 7.319 ( -0.968 -0.559 0.227) 1.140 7.691 ( 3.601 2.079 10.056) 10.882 8.597 ( 0.866 0.500 -4.097) 4.218 8.915 ( 3.306 1.909 0.715) 3.884 10.192 ( 3.427 1.979 2.434) 4.646 10.907 ( 0.397 0.229 -4.448) 4.472======================= Grid point 1098 (191/213) =======================q-point: ( 0.44 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.518 ( 0.936 0.540 -0.792) 1.340 3.060 ( 2.090 1.207 -5.898) 6.372 3.720 ( 8.448 4.877 -4.290) 10.656 4.048 ( 4.321 2.495 -0.596) 5.025 4.333 ( -8.073 -4.661 4.889) 10.526 6.634 ( 1.054 0.609 -0.282) 1.249 7.299 ( -0.727 -0.420 0.145) 0.852 7.819 ( 6.231 3.597 7.205) 10.182 8.586 ( -1.472 -0.850 -3.139) 3.569 8.968 ( 1.476 0.852 0.373) 1.745 10.233 ( 0.682 0.394 1.402) 1.608 10.929 ( 1.148 0.663 -2.657) 2.969======================= Grid point 1100 (192/213) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.528 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.854 ( -0.000 -0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 6.644 ( 0.000 0.000 0.000) 0.000 7.290 ( 0.000 0.000 0.000) 0.000 7.902 ( 0.000 0.000 0.000) 0.000 8.561 ( 0.000 0.000 0.000) 0.000 8.984 ( 0.000 0.000 0.000) 0.000 10.239 ( 0.000 0.000 0.000) 0.000 10.944 ( 0.000 0.000 0.000) 0.000======================= Grid point 1120 (193/213) =======================q-point: ( 0.06 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.793 ( 8.344 14.453 0.000) 16.689 2.166 ( 13.295 23.027 0.000) 26.590 3.281 ( -0.014 -0.024 0.000) 0.027 3.317 ( 1.427 2.472 0.000) 2.854 4.097 ( 0.728 1.262 0.000) 1.457 5.410 ( 5.585 9.673 0.000) 11.169 7.377 ( -0.040 -0.069 0.000) 0.080 7.705 ( 7.226 12.516 0.000) 14.453 8.308 ( 2.639 4.571 0.000) 5.278 8.421 ( -0.463 -0.802 0.000) 0.926 8.737 ( 9.586 16.603 0.000) 19.172 11.681 ( -7.028 -12.173 0.000) 14.056======================= Grid point 1122 (194/213) =======================q-point: ( 0.12 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.082 ( 7.776 14.670 -1.983) 16.721 2.534 ( 9.694 8.587 1.632) 13.052 3.310 ( 2.887 1.913 -1.137) 3.645 3.390 ( 3.240 4.790 -0.011) 5.783 4.159 ( 3.969 4.312 -0.747) 5.908 5.649 ( 10.046 11.300 1.331) 15.178 7.372 ( -0.507 -0.133 -0.047) 0.527 7.951 ( 7.208 9.703 1.300) 12.157 8.279 ( -3.494 -5.900 -0.675) 6.890 8.483 ( 4.048 8.625 0.528) 9.542 9.155 ( 17.222 17.036 -0.012) 24.224 11.413 ( -9.898 -11.653 -0.823) 15.312======================= Grid point 1124 (195/213) =======================q-point: ( 0.19 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.315 ( 3.641 12.765 -2.768) 13.560 2.681 ( 4.504 1.529 -0.718) 4.811 3.388 ( 3.481 0.942 -1.622) 3.954 3.523 ( 5.007 7.837 -0.544) 9.316 4.313 ( 7.251 6.203 -0.954) 9.590 5.952 ( 12.449 10.975 2.944) 16.856 7.354 ( -0.820 -1.557 0.178) 1.768 7.997 ( -8.469 1.087 7.368) 11.278 8.290 ( 8.303 1.905 -5.953) 10.393 8.651 ( 4.460 9.869 0.805) 10.860 9.590 ( 16.718 11.520 0.888) 20.322 11.150 ( -8.544 -9.045 -2.155) 12.627======================= Grid point 1126 (196/213) =======================q-point: ( 0.25 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.456 ( 0.181 10.095 -2.333) 10.363 2.784 ( 5.620 3.457 -5.668) 8.698 3.438 ( 2.545 -0.400 -1.500) 2.981 3.700 ( 5.430 9.840 -1.036) 11.287 4.477 ( 4.757 4.357 -0.185) 6.453 6.263 ( 12.115 8.919 3.339) 15.410 7.313 ( -0.271 -4.445 0.921) 4.547 7.848 ( -9.991 4.065 7.569) 13.177 8.453 ( 7.412 1.390 -5.072) 9.088 8.813 ( 3.057 9.886 0.889) 10.386 9.925 ( 12.444 6.186 1.857) 14.021 10.966 ( -4.478 -5.596 -3.567) 8.006======================= Grid point 1128 (197/213) =======================q-point: ( 0.31 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.532 ( -1.416 8.250 -1.563) 8.515 2.933 ( 5.681 5.955 -9.057) 12.238 3.489 ( 4.253 0.370 -1.463) 4.513 3.887 ( 4.796 10.129 -1.216) 11.273 4.532 ( -1.796 1.367 1.623) 2.780 6.505 ( 7.617 5.036 1.756) 9.298 7.277 ( 2.103 -5.053 1.850) 5.777 7.771 ( -6.110 8.507 8.005) 13.182 8.552 ( 4.082 -0.913 -4.475) 6.125 8.940 ( 0.736 9.351 0.752) 9.410 10.126 ( 6.696 2.039 2.385) 7.395 10.892 ( 0.057 -2.334 -4.287) 4.881======================= Grid point 1130 (198/213) =======================q-point: ( 0.38 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.575 ( -2.416 7.426 -0.841) 7.855 3.060 ( 2.116 5.487 -7.638) 9.639 3.609 ( 8.332 2.408 -2.905) 9.147 4.045 ( 2.687 8.288 -0.870) 8.756 4.450 ( -7.931 -0.016 3.582) 8.702 6.614 ( 2.320 1.287 0.049) 2.653 7.287 ( 2.478 -2.024 1.334) 3.466 7.806 ( 0.183 8.068 7.642) 11.114 8.577 ( 0.873 -1.979 -3.775) 4.351 9.019 ( -1.629 8.544 0.491) 8.712 10.206 ( 2.506 -0.431 1.871) 3.156 10.903 ( 2.110 -0.477 -3.415) 4.042======================= Grid point 1132 (199/213) =======================q-point: ( 0.44 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.596 ( -3.365 6.902 -0.254) 7.683 3.112 ( -1.063 4.109 -2.711) 5.037 3.782 ( 7.646 1.341 -3.013) 8.327 4.116 ( -0.879 2.434 0.329) 2.609 4.316 ( -8.401 5.136 2.506) 10.160 6.638 ( 0.477 -0.053 -0.178) 0.512 7.302 ( 0.228 0.325 0.340) 0.523 7.892 ( 1.742 3.368 3.513) 5.169 8.560 ( -0.445 -1.084 -1.777) 2.128 9.055 ( -3.468 7.724 0.170) 8.468 10.224 ( 1.008 -1.251 0.673) 1.742 10.931 ( 1.295 -0.415 -1.273) 1.863======================= Grid point 1154 (200/213) =======================q-point: ( 0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 522Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.368 ( 7.765 13.449 0.000) 15.530 2.638 ( 1.789 3.098 0.000) 3.577 3.360 ( 1.507 2.610 0.000) 3.013 3.521 ( 5.009 8.675 0.000) 10.017 4.280 ( 4.541 7.865 0.000) 9.082 5.899 ( 8.017 13.885 0.000) 16.033 7.353 ( -1.232 -2.133 0.000) 2.464 8.131 ( 2.130 3.689 0.000) 4.259 8.174 ( 0.153 0.265 0.000) 0.306 8.673 ( 6.019 10.425 0.000) 12.037 9.491 ( 9.659 16.730 0.000) 19.318 11.179 ( -6.750 -11.692 0.000) 13.501======================= Grid point 1156 (201/213) =======================q-point: ( 0.19 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.571 ( 0.692 11.961 -1.135) 12.034 2.719 ( 5.896 3.530 -1.598) 7.055 3.400 ( 1.570 0.401 -0.540) 1.708 3.716 ( 5.828 11.691 -0.503) 13.073 4.443 ( 5.310 6.835 -0.357) 8.663 6.176 ( 9.589 11.657 1.472) 15.166 7.284 ( -2.273 -5.598 0.552) 6.067 8.057 ( -7.475 5.124 5.202) 10.449 8.324 ( 8.201 1.130 -4.521) 9.433 8.875 ( 4.145 12.640 0.355) 13.307 9.791 ( 10.603 9.114 0.694) 13.999 10.979 ( -4.992 -8.031 -1.346) 9.551======================= Grid point 1158 (202/213) =======================q-point: ( 0.25 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.653 ( -1.599 8.972 -0.874) 9.155 2.898 ( 6.866 8.768 -5.131) 12.261 3.432 ( 2.454 -0.067 -0.595) 2.526 3.927 ( 4.515 12.845 -0.892) 13.644 4.564 ( 1.676 4.790 0.039) 5.075 6.429 ( 8.309 7.932 1.728) 11.617 7.192 ( -0.092 -7.268 1.816) 7.492 7.999 ( -8.379 10.167 6.089) 14.514 8.446 ( 6.691 -1.959 -4.825) 8.478 9.048 ( 0.883 13.735 0.444) 13.770 10.017 ( 8.577 3.353 1.523) 9.334 10.866 ( -1.097 -4.375 -2.655) 5.233======================= Grid point 1160 (203/213) =======================q-point: ( 0.31 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.706 ( -2.447 8.866 -0.512) 9.212 3.086 ( 3.725 9.418 -6.447) 12.006 3.503 ( 5.973 1.282 -1.106) 6.208 4.102 ( 1.985 10.474 -0.597) 10.677 4.585 ( -4.553 5.181 1.036) 6.975 6.586 ( 3.492 3.275 0.593) 4.824 7.172 ( 5.282 -5.480 2.729) 8.085 7.968 ( -7.091 10.079 5.794) 13.617 8.517 ( 4.108 -1.930 -4.171) 6.164 9.168 ( -2.444 13.502 0.363) 13.726 10.142 ( 4.580 -0.164 1.761) 4.910 10.852 ( 2.431 -1.578 -2.991) 4.164======================= Grid point 1162 (204/213) =======================q-point: ( 0.38 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.741 ( -3.657 8.841 -0.156) 9.569 3.188 ( -0.948 7.207 -3.742) 8.175 3.659 ( 8.875 2.823 -2.640) 9.680 4.170 ( -2.109 2.788 0.829) 3.593 4.545 ( -8.388 11.306 1.082) 14.119 6.632 ( 0.566 0.674 -0.057) 0.882 7.233 ( 6.091 -4.117 1.752) 7.558 7.956 ( -3.780 6.269 3.844) 8.269 8.552 ( 1.117 0.193 -2.521) 2.764 9.232 ( -4.997 12.704 0.200) 13.653 10.184 ( 1.942 -1.566 1.080) 2.718 10.891 ( 2.742 -0.683 -1.884) 3.396======================= Grid point 1164 (205/213) =======================q-point: ( 0.44 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.754 ( -4.856 8.411 0.000) 9.712 3.212 ( -3.305 5.725 0.000) 6.611 3.775 ( 1.131 -1.959 0.000) 2.262 4.137 ( -0.600 1.039 0.000) 1.200 4.534 ( -8.844 15.318 0.000) 17.688 6.638 ( -0.058 0.101 0.000) 0.116 7.267 ( 2.858 -4.951 0.000) 5.717 7.956 ( -2.060 3.569 0.000) 4.121 8.561 ( -0.742 1.285 0.000) 1.484 9.251 ( -6.823 11.818 0.000) 13.647 10.191 ( 1.101 -1.906 0.000) 2.201 10.913 ( 0.830 -1.437 0.000) 1.659======================= Grid point 1190 (206/213) =======================q-point: ( 0.19 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.719 ( 2.608 4.518 0.000) 5.217 2.880 ( 6.718 11.636 0.000) 13.436 3.410 ( 0.452 0.783 0.000) 0.905 3.957 ( 7.047 12.205 0.000) 14.093 4.572 ( 3.605 6.245 0.000) 7.211 6.395 ( 6.039 10.460 0.000) 12.078 7.155 ( -3.906 -6.765 0.000) 7.812 8.172 ( 2.989 5.177 0.000) 5.978 8.332 ( 0.256 0.444 0.000) 0.512 9.122 ( 6.936 12.013 0.000) 13.872 9.948 ( 4.079 7.066 0.000) 8.159 10.852 ( -2.681 -4.644 0.000) 5.362======================= Grid point 1192 (207/213) =======================q-point: ( 0.25 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.800 ( 0.746 6.537 -0.247) 6.584 3.108 ( 5.972 11.696 -2.439) 13.357 3.441 ( 2.612 1.141 -0.164) 2.855 4.159 ( 3.363 9.399 -0.113) 9.983 4.684 ( 1.365 8.235 -0.176) 8.350 6.565 ( 4.030 5.704 0.474) 7.000 7.055 ( 0.521 -6.247 1.258) 6.393 8.186 ( -7.614 6.540 4.438) 10.974 8.402 ( 7.553 -0.554 -4.010) 8.569 9.322 ( 1.661 13.460 0.080) 13.563 10.066 ( 4.435 1.969 0.786) 4.916 10.805 ( 0.751 -1.637 -1.217) 2.173======================= Grid point 1194 (208/213) =======================q-point: ( 0.31 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.866 ( -1.182 7.413 -0.087) 7.507 3.270 ( 0.717 8.475 -2.601) 8.894 3.548 ( 7.593 3.716 -1.250) 8.545 4.228 ( -1.725 1.855 0.722) 2.634 4.784 ( -3.102 15.247 -0.342) 15.563 6.635 ( 0.488 1.827 0.174) 1.899 7.060 ( 6.420 -6.211 1.898) 9.132 8.099 ( -6.665 2.281 2.575) 7.500 8.523 ( 4.252 3.577 -2.119) 5.946 9.439 ( -3.103 13.346 0.040) 13.702 10.133 ( 2.688 -0.281 0.960) 2.868 10.834 ( 3.037 -0.352 -1.448) 3.383======================= Grid point 1196 (209/213) =======================q-point: ( 0.38 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.902 ( -3.131 7.290 0.010) 7.934 3.318 ( -2.257 5.702 -0.834) 6.189 3.717 ( 5.829 2.903 -1.477) 6.677 4.170 ( -3.254 -1.496 1.001) 3.719 4.860 ( -8.370 19.025 -0.197) 20.786 6.644 ( -0.305 0.709 0.041) 0.773 7.108 ( 6.937 -8.721 0.868) 11.177 8.030 ( -3.246 1.565 0.795) 3.690 8.599 ( -0.053 4.258 -0.621) 4.303 9.487 ( -5.915 12.473 0.008) 13.804 10.158 ( 1.027 -0.740 0.401) 1.327 10.876 ( 2.113 -0.934 -0.609) 2.389======================= Grid point 1224 (210/213) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 522Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.914 ( 2.888 5.001 0.000) 5.775 3.311 ( 4.397 7.615 0.000) 8.793 3.495 ( 3.194 5.532 0.000) 6.388 4.254 ( 0.209 0.362 0.000) 0.417 4.895 ( 7.259 12.573 0.000) 14.518 6.643 ( 1.303 2.257 0.000) 2.606 6.962 ( -1.845 -3.195 0.000) 3.690 8.177 ( -2.816 -4.878 0.000) 5.632 8.498 ( 4.568 7.913 0.000) 9.137 9.542 ( 4.937 8.551 0.000) 9.874 10.104 ( 1.237 2.143 0.000) 2.474 10.802 ( 0.647 1.120 0.000) 1.293======================= Grid point 1226 (211/213) =======================q-point: ( 0.31 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.990 ( 0.148 5.099 0.014) 5.101 3.389 ( -0.311 3.717 -0.330) 3.745 3.655 ( 6.355 6.792 -0.815) 9.337 4.203 ( -3.157 -3.471 0.510) 4.720 5.122 ( 0.721 17.461 -0.297) 17.478 6.662 ( -0.510 1.095 0.105) 1.212 6.923 ( 3.159 -7.774 0.571) 8.411 8.082 ( -3.127 -2.504 0.310) 4.018 8.632 ( 2.421 6.066 -0.272) 6.537 9.653 ( -0.920 7.925 -0.037) 7.978 10.145 ( 1.103 1.634 0.288) 1.992 10.835 ( 1.855 0.416 -0.364) 1.935======================= Grid point 1228 (212/213) =======================q-point: ( 0.38 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 522Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.016 ( -2.432 4.212 0.000) 4.863 3.402 ( -1.666 2.885 0.000) 3.331 3.762 ( -0.895 1.550 0.000) 1.790 4.140 ( 0.709 -1.228 0.000) 1.418 5.219 ( -9.165 15.875 0.000) 18.331 6.661 ( -0.635 1.100 0.000) 1.270 6.911 ( 5.966 -10.333 0.000) 11.931 8.041 ( -0.044 0.076 0.000) 0.088 8.684 ( -2.066 3.578 0.000) 4.131 9.681 ( -3.914 6.780 0.000) 7.829 10.164 ( -0.712 1.233 0.000) 1.423 10.856 ( 0.589 -1.021 0.000) 1.179======================= Grid point 1260 (213/213) =======================q-point: ( 0.31 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 2.11e-04 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.058 ( 1.046 1.811 0.000) 2.091 3.431 ( 0.529 0.916 0.000) 1.058 3.776 ( 2.518 4.361 0.000) 5.035 4.128 ( -1.792 -3.104 0.000) 3.584 5.393 ( 4.830 8.366 0.000) 9.660 6.684 ( 0.728 1.261 0.000) 1.457 6.781 ( -3.166 -5.484 0.000) 6.333 8.041 ( -0.689 -1.193 0.000) 1.377 8.721 ( 1.438 2.492 0.000) 2.877 9.745 ( 1.156 2.002 0.000) 2.311 10.183 ( 0.844 1.462 0.000) 1.688 10.844 ( 0.179 0.311 0.000) 0.359=================== 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 3/24576 10.0 1992.543 1992.543 2157.511 -0.000 0.000 -0.000 3/24576 20.0 695.690 695.690 528.484 -0.000 0.000 -0.000 3/24576 30.0 233.720 233.720 159.800 -0.000 0.000 -0.000 3/24576 40.0 123.706 123.706 80.646 -0.000 0.000 -0.000 3/24576 50.0 79.131 79.131 50.574 -0.000 0.000 -0.000 3/24576 60.0 55.549 55.549 35.289 -0.000 0.000 -0.000 3/24576 70.0 41.508 41.508 26.364 -0.000 0.000 -0.000 3/24576 80.0 32.531 32.531 20.701 -0.000 0.000 -0.000 3/24576 90.0 26.471 26.471 16.884 -0.000 0.000 -0.000 3/24576 100.0 22.192 22.192 14.185 -0.000 0.000 -0.000 3/24576 110.0 19.052 19.052 12.200 -0.000 0.000 -0.000 3/24576 120.0 16.672 16.672 10.692 -0.000 0.000 -0.000 3/24576 130.0 14.817 14.817 9.513 -0.000 0.000 -0.000 3/24576 140.0 13.336 13.336 8.570 -0.000 0.000 -0.000 3/24576 150.0 12.128 12.128 7.799 -0.000 0.000 -0.000 3/24576 160.0 11.127 11.127 7.159 -0.000 0.000 -0.000 3/24576 170.0 10.283 10.283 6.619 -0.000 0.000 -0.000 3/24576 180.0 9.562 9.562 6.157 -0.000 0.000 -0.000 3/24576 190.0 8.940 8.940 5.757 -0.000 0.000 -0.000 3/24576 200.0 8.397 8.397 5.409 -0.000 0.000 -0.000 3/24576 210.0 7.918 7.918 5.101 -0.000 0.000 -0.000 3/24576 220.0 7.494 7.494 4.828 -0.000 0.000 -0.000 3/24576 230.0 7.114 7.114 4.584 -0.000 0.000 -0.000 3/24576 240.0 6.773 6.773 4.365 -0.000 0.000 -0.000 3/24576 250.0 6.464 6.464 4.166 -0.000 0.000 -0.000 3/24576 260.0 6.184 6.184 3.985 -0.000 0.000 -0.000 3/24576 270.0 5.927 5.927 3.820 -0.000 0.000 -0.000 3/24576 280.0 5.692 5.692 3.668 -0.000 0.000 -0.000 3/24576 290.0 5.475 5.475 3.529 -0.000 0.000 -0.000 3/24576 300.0 5.275 5.275 3.400 -0.000 0.000 -0.000 3/24576 310.0 5.090 5.090 3.280 -0.000 0.000 -0.000 3/24576 320.0 4.917 4.917 3.169 -0.000 0.000 -0.000 3/24576 330.0 4.756 4.756 3.065 -0.000 0.000 -0.000 3/24576 340.0 4.606 4.606 2.969 -0.000 0.000 -0.000 3/24576 350.0 4.465 4.465 2.878 -0.000 0.000 -0.000 3/24576 360.0 4.333 4.333 2.792 -0.000 0.000 -0.000 3/24576 370.0 4.209 4.209 2.712 -0.000 0.000 -0.000 3/24576 380.0 4.091 4.091 2.637 -0.000 0.000 -0.000 3/24576 390.0 3.980 3.980 2.565 -0.000 0.000 -0.000 3/24576 400.0 3.876 3.876 2.498 -0.000 0.000 -0.000 3/24576 410.0 3.776 3.776 2.434 -0.000 0.000 -0.000 3/24576 420.0 3.682 3.682 2.373 -0.000 0.000 -0.000 3/24576 430.0 3.593 3.593 2.315 -0.000 0.000 -0.000 3/24576 440.0 3.507 3.507 2.260 -0.000 0.000 -0.000 3/24576 450.0 3.426 3.426 2.208 -0.000 0.000 -0.000 3/24576 460.0 3.349 3.349 2.158 -0.000 0.000 -0.000 3/24576 470.0 3.275 3.275 2.110 -0.000 0.000 -0.000 3/24576 480.0 3.204 3.204 2.065 -0.000 0.000 -0.000 3/24576 490.0 3.137 3.137 2.021 -0.000 0.000 -0.000 3/24576 500.0 3.072 3.072 1.979 -0.000 0.000 -0.000 3/24576 510.0 3.010 3.010 1.939 -0.000 0.000 -0.000 3/24576 520.0 2.950 2.950 1.901 -0.000 0.000 -0.000 3/24576 530.0 2.893 2.893 1.864 -0.000 0.000 -0.000 3/24576 540.0 2.838 2.838 1.828 -0.000 0.000 -0.000 3/24576 550.0 2.785 2.785 1.794 -0.000 0.000 -0.000 3/24576 560.0 2.734 2.734 1.761 -0.000 0.000 -0.000 3/24576 570.0 2.684 2.684 1.730 -0.000 0.000 -0.000 3/24576 580.0 2.637 2.637 1.699 -0.000 0.000 -0.000 3/24576 590.0 2.591 2.591 1.670 -0.000 0.000 -0.000 3/24576 600.0 2.547 2.547 1.641 -0.000 0.000 -0.000 3/24576 610.0 2.505 2.505 1.614 -0.000 0.000 -0.000 3/24576 620.0 2.463 2.463 1.587 -0.000 0.000 -0.000 3/24576 630.0 2.423 2.423 1.561 -0.000 0.000 -0.000 3/24576 640.0 2.385 2.385 1.536 -0.000 0.000 -0.000 3/24576 650.0 2.347 2.347 1.512 -0.000 0.000 -0.000 3/24576 660.0 2.311 2.311 1.489 -0.000 0.000 -0.000 3/24576 670.0 2.276 2.276 1.466 -0.000 0.000 -0.000 3/24576 680.0 2.242 2.242 1.445 -0.000 0.000 -0.000 3/24576 690.0 2.209 2.209 1.423 -0.000 0.000 -0.000 3/24576 700.0 2.177 2.177 1.403 -0.000 0.000 -0.000 3/24576 710.0 2.146 2.146 1.382 -0.000 0.000 -0.000 3/24576 720.0 2.116 2.116 1.363 -0.000 0.000 -0.000 3/24576 730.0 2.086 2.086 1.344 -0.000 0.000 -0.000 3/24576 740.0 2.058 2.058 1.326 -0.000 0.000 -0.000 3/24576 750.0 2.030 2.030 1.308 -0.000 0.000 -0.000 3/24576 760.0 2.003 2.003 1.290 -0.000 0.000 -0.000 3/24576 770.0 1.976 1.976 1.273 -0.000 0.000 -0.000 3/24576 780.0 1.951 1.951 1.257 -0.000 0.000 -0.000 3/24576 790.0 1.926 1.926 1.241 -0.000 0.000 -0.000 3/24576 800.0 1.901 1.901 1.225 -0.000 0.000 -0.000 3/24576 810.0 1.878 1.878 1.210 -0.000 0.000 -0.000 3/24576 820.0 1.855 1.855 1.195 -0.000 0.000 -0.000 3/24576 830.0 1.832 1.832 1.180 -0.000 0.000 -0.000 3/24576 840.0 1.810 1.810 1.166 -0.000 0.000 -0.000 3/24576 850.0 1.788 1.788 1.152 -0.000 0.000 -0.000 3/24576 860.0 1.767 1.767 1.139 -0.000 0.000 -0.000 3/24576 870.0 1.747 1.747 1.125 -0.000 0.000 -0.000 3/24576 880.0 1.727 1.727 1.112 -0.000 0.000 -0.000 3/24576 890.0 1.707 1.707 1.100 -0.000 0.000 -0.000 3/24576 900.0 1.688 1.688 1.087 -0.000 0.000 -0.000 3/24576 910.0 1.669 1.669 1.075 -0.000 0.000 -0.000 3/24576 920.0 1.651 1.651 1.064 -0.000 0.000 -0.000 3/24576 930.0 1.633 1.633 1.052 -0.000 0.000 -0.000 3/24576 940.0 1.616 1.616 1.041 -0.000 0.000 -0.000 3/24576 950.0 1.599 1.599 1.030 -0.000 0.000 -0.000 3/24576 960.0 1.582 1.582 1.019 -0.000 0.000 -0.000 3/24576 970.0 1.565 1.565 1.008 -0.000 0.000 -0.000 3/24576 980.0 1.549 1.549 0.998 -0.000 0.000 -0.000 3/24576 990.0 1.533 1.533 0.988 -0.000 0.000 -0.000 3/24576 1000.0 1.518 1.518 0.978 -0.000 0.000 -0.000 3/24576Thermal conductivity related properties were written into "kappa-m16168.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:10:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|