# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/63c5cc39-814a-4afc-bea1-981a4a36531e/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 GaN / P6_3mc (186) / materials id 804](https://mdr.nims.go.jp/datasets/92b313e2-94db-49b5-8214-101d14db2615) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:38:48]-------------------------Compiled with OpenMP support (max 32 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: P6_3mc (186)Number of symmetry operations in supercell: 384------------------------------ primitive cell ------------------------------Lattice vectors: a 3.180740117074409 0.000000000000000 0.000000000000000 b -1.590370058537204 2.754601744222727 0.000000000000000 c 0.000000000000000 0.000000000000000 5.182566200000000Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.12419182060385 14.007 2 N 0.66666666666667 0.33333333333333 0.62419182060385 14.007 *3 Ga 0.33333333333333 0.66666666666667 0.50080817939614 69.723 4 Ga 0.66666666666667 0.33333333333333 0.00080817939614 69.723-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.180740117074409 0.000000000000000 0.000000000000000 b -1.590370058537204 2.754601744222727 0.000000000000000 c 0.000000000000000 0.000000000000000 5.182566200000000Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.12419182060385 14.007 > 1 2 N 0.66666666666667 0.33333333333333 0.62419182060385 14.007 > 2 *3 Ga 0.33333333333333 0.66666666666667 0.50080817939614 69.723 > 3 4 Ga 0.66666666666667 0.33333333333333 0.00080817939614 69.723 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 12.722960468297636 0.000000000000000 0.000000000000000 b -6.361480234148816 11.018406976890908 0.000000000000000 c 0.000000000000000 0.000000000000000 10.365132400000000Atomic positions (fractional): *1 N 0.08333333333333 0.16666666666667 0.06209591030193 14.007 > 1 2 N 0.33333333333333 0.16666666666667 0.06209591030193 14.007 > 1 3 N 0.58333333333333 0.16666666666667 0.06209591030193 14.007 > 1 4 N 0.83333333333333 0.16666666666667 0.06209591030193 14.007 > 1 5 N 0.08333333333333 0.41666666666667 0.06209591030193 14.007 > 1 6 N 0.33333333333333 0.41666666666667 0.06209591030193 14.007 > 1 7 N 0.58333333333333 0.41666666666667 0.06209591030193 14.007 > 1 8 N 0.83333333333333 0.41666666666667 0.06209591030193 14.007 > 1 9 N 0.08333333333333 0.66666666666667 0.06209591030193 14.007 > 1 10 N 0.33333333333333 0.66666666666667 0.06209591030193 14.007 > 1 11 N 0.58333333333333 0.66666666666667 0.06209591030193 14.007 > 1 12 N 0.83333333333333 0.66666666666667 0.06209591030193 14.007 > 1 13 N 0.08333333333333 0.91666666666667 0.06209591030193 14.007 > 1 14 N 0.33333333333333 0.91666666666667 0.06209591030193 14.007 > 1 15 N 0.58333333333333 0.91666666666667 0.06209591030193 14.007 > 1 16 N 0.83333333333333 0.91666666666667 0.06209591030193 14.007 > 1 17 N 0.08333333333333 0.16666666666667 0.56209591030193 14.007 > 1 18 N 0.33333333333333 0.16666666666667 0.56209591030193 14.007 > 1 19 N 0.58333333333333 0.16666666666667 0.56209591030193 14.007 > 1 20 N 0.83333333333333 0.16666666666667 0.56209591030193 14.007 > 1 21 N 0.08333333333333 0.41666666666667 0.56209591030193 14.007 > 1 22 N 0.33333333333333 0.41666666666667 0.56209591030193 14.007 > 1 23 N 0.58333333333333 0.41666666666667 0.56209591030193 14.007 > 1 24 N 0.83333333333333 0.41666666666667 0.56209591030193 14.007 > 1 25 N 0.08333333333333 0.66666666666667 0.56209591030193 14.007 > 1 26 N 0.33333333333333 0.66666666666667 0.56209591030193 14.007 > 1 27 N 0.58333333333333 0.66666666666667 0.56209591030193 14.007 > 1 28 N 0.83333333333333 0.66666666666667 0.56209591030193 14.007 > 1 29 N 0.08333333333333 0.91666666666667 0.56209591030193 14.007 > 1 30 N 0.33333333333333 0.91666666666667 0.56209591030193 14.007 > 1 31 N 0.58333333333333 0.91666666666667 0.56209591030193 14.007 > 1 32 N 0.83333333333333 0.91666666666667 0.56209591030193 14.007 > 1 33 N 0.16666666666667 0.08333333333333 0.31209591030193 14.007 > 2 34 N 0.41666666666667 0.08333333333333 0.31209591030193 14.007 > 2 35 N 0.66666666666667 0.08333333333333 0.31209591030193 14.007 > 2 36 N 0.91666666666667 0.08333333333333 0.31209591030193 14.007 > 2 37 N 0.16666666666667 0.33333333333333 0.31209591030193 14.007 > 2 38 N 0.41666666666667 0.33333333333333 0.31209591030193 14.007 > 2 39 N 0.66666666666667 0.33333333333333 0.31209591030193 14.007 > 2 40 N 0.91666666666667 0.33333333333333 0.31209591030193 14.007 > 2 41 N 0.16666666666667 0.58333333333333 0.31209591030193 14.007 > 2 42 N 0.41666666666667 0.58333333333333 0.31209591030193 14.007 > 2 43 N 0.66666666666667 0.58333333333333 0.31209591030193 14.007 > 2 44 N 0.91666666666667 0.58333333333333 0.31209591030193 14.007 > 2 45 N 0.16666666666667 0.83333333333333 0.31209591030193 14.007 > 2 46 N 0.41666666666667 0.83333333333333 0.31209591030193 14.007 > 2 47 N 0.66666666666667 0.83333333333333 0.31209591030193 14.007 > 2 48 N 0.91666666666667 0.83333333333333 0.31209591030193 14.007 > 2 49 N 0.16666666666667 0.08333333333333 0.81209591030193 14.007 > 2 50 N 0.41666666666667 0.08333333333333 0.81209591030193 14.007 > 2 51 N 0.66666666666667 0.08333333333333 0.81209591030193 14.007 > 2 52 N 0.91666666666667 0.08333333333333 0.81209591030193 14.007 > 2 53 N 0.16666666666667 0.33333333333333 0.81209591030193 14.007 > 2 54 N 0.41666666666667 0.33333333333333 0.81209591030193 14.007 > 2 55 N 0.66666666666667 0.33333333333333 0.81209591030193 14.007 > 2 56 N 0.91666666666667 0.33333333333333 0.81209591030193 14.007 > 2 57 N 0.16666666666667 0.58333333333333 0.81209591030193 14.007 > 2 58 N 0.41666666666667 0.58333333333333 0.81209591030193 14.007 > 2 59 N 0.66666666666667 0.58333333333333 0.81209591030193 14.007 > 2 60 N 0.91666666666667 0.58333333333333 0.81209591030193 14.007 > 2 61 N 0.16666666666667 0.83333333333333 0.81209591030193 14.007 > 2 62 N 0.41666666666667 0.83333333333333 0.81209591030193 14.007 > 2 63 N 0.66666666666667 0.83333333333333 0.81209591030193 14.007 > 2 64 N 0.91666666666667 0.83333333333333 0.81209591030193 14.007 > 2 *65 Ga 0.08333333333333 0.16666666666667 0.25040408969807 69.723 > 3 66 Ga 0.33333333333333 0.16666666666667 0.25040408969807 69.723 > 3 67 Ga 0.58333333333333 0.16666666666667 0.25040408969807 69.723 > 3 68 Ga 0.83333333333333 0.16666666666667 0.25040408969807 69.723 > 3 69 Ga 0.08333333333333 0.41666666666667 0.25040408969807 69.723 > 3 70 Ga 0.33333333333333 0.41666666666667 0.25040408969807 69.723 > 3 71 Ga 0.58333333333333 0.41666666666667 0.25040408969807 69.723 > 3 72 Ga 0.83333333333333 0.41666666666667 0.25040408969807 69.723 > 3 73 Ga 0.08333333333333 0.66666666666667 0.25040408969807 69.723 > 3 74 Ga 0.33333333333333 0.66666666666667 0.25040408969807 69.723 > 3 75 Ga 0.58333333333333 0.66666666666667 0.25040408969807 69.723 > 3 76 Ga 0.83333333333333 0.66666666666667 0.25040408969807 69.723 > 3 77 Ga 0.08333333333333 0.91666666666667 0.25040408969807 69.723 > 3 78 Ga 0.33333333333333 0.91666666666667 0.25040408969807 69.723 > 3 79 Ga 0.58333333333333 0.91666666666667 0.25040408969807 69.723 > 3 80 Ga 0.83333333333333 0.91666666666667 0.25040408969807 69.723 > 3 81 Ga 0.08333333333333 0.16666666666667 0.75040408969807 69.723 > 3 82 Ga 0.33333333333333 0.16666666666667 0.75040408969807 69.723 > 3 83 Ga 0.58333333333333 0.16666666666667 0.75040408969807 69.723 > 3 84 Ga 0.83333333333333 0.16666666666667 0.75040408969807 69.723 > 3 85 Ga 0.08333333333333 0.41666666666667 0.75040408969807 69.723 > 3 86 Ga 0.33333333333333 0.41666666666667 0.75040408969807 69.723 > 3 87 Ga 0.58333333333333 0.41666666666667 0.75040408969807 69.723 > 3 88 Ga 0.83333333333333 0.41666666666667 0.75040408969807 69.723 > 3 89 Ga 0.08333333333333 0.66666666666667 0.75040408969807 69.723 > 3 90 Ga 0.33333333333333 0.66666666666667 0.75040408969807 69.723 > 3 91 Ga 0.58333333333333 0.66666666666667 0.75040408969807 69.723 > 3 92 Ga 0.83333333333333 0.66666666666667 0.75040408969807 69.723 > 3 93 Ga 0.08333333333333 0.91666666666667 0.75040408969807 69.723 > 3 94 Ga 0.33333333333333 0.91666666666667 0.75040408969807 69.723 > 3 95 Ga 0.58333333333333 0.91666666666667 0.75040408969807 69.723 > 3 96 Ga 0.83333333333333 0.91666666666667 0.75040408969807 69.723 > 3 97 Ga 0.16666666666667 0.08333333333333 0.00040408969807 69.723 > 4 98 Ga 0.41666666666667 0.08333333333333 0.00040408969807 69.723 > 4 99 Ga 0.66666666666667 0.08333333333333 0.00040408969807 69.723 > 4 100 Ga 0.91666666666667 0.08333333333333 0.00040408969807 69.723 > 4 101 Ga 0.16666666666667 0.33333333333333 0.00040408969807 69.723 > 4 102 Ga 0.41666666666667 0.33333333333333 0.00040408969807 69.723 > 4 103 Ga 0.66666666666667 0.33333333333333 0.00040408969807 69.723 > 4 104 Ga 0.91666666666667 0.33333333333333 0.00040408969807 69.723 > 4 105 Ga 0.16666666666667 0.58333333333333 0.00040408969807 69.723 > 4 106 Ga 0.41666666666667 0.58333333333333 0.00040408969807 69.723 > 4 107 Ga 0.66666666666667 0.58333333333333 0.00040408969807 69.723 > 4 108 Ga 0.91666666666667 0.58333333333333 0.00040408969807 69.723 > 4 109 Ga 0.16666666666667 0.83333333333333 0.00040408969807 69.723 > 4 110 Ga 0.41666666666667 0.83333333333333 0.00040408969807 69.723 > 4 111 Ga 0.66666666666667 0.83333333333333 0.00040408969807 69.723 > 4 112 Ga 0.91666666666667 0.83333333333333 0.00040408969807 69.723 > 4 113 Ga 0.16666666666667 0.08333333333333 0.50040408969807 69.723 > 4 114 Ga 0.41666666666667 0.08333333333333 0.50040408969807 69.723 > 4 115 Ga 0.66666666666667 0.08333333333333 0.50040408969807 69.723 > 4 116 Ga 0.91666666666667 0.08333333333333 0.50040408969807 69.723 > 4 117 Ga 0.16666666666667 0.33333333333333 0.50040408969807 69.723 > 4 118 Ga 0.41666666666667 0.33333333333333 0.50040408969807 69.723 > 4 119 Ga 0.66666666666667 0.33333333333333 0.50040408969807 69.723 > 4 120 Ga 0.91666666666667 0.33333333333333 0.50040408969807 69.723 > 4 121 Ga 0.16666666666667 0.58333333333333 0.50040408969807 69.723 > 4 122 Ga 0.41666666666667 0.58333333333333 0.50040408969807 69.723 > 4 123 Ga 0.66666666666667 0.58333333333333 0.50040408969807 69.723 > 4 124 Ga 0.91666666666667 0.58333333333333 0.50040408969807 69.723 > 4 125 Ga 0.16666666666667 0.83333333333333 0.50040408969807 69.723 > 4 126 Ga 0.41666666666667 0.83333333333333 0.50040408969807 69.723 > 4 127 Ga 0.66666666666667 0.83333333333333 0.50040408969807 69.723 > 4 128 Ga 0.91666666666667 0.83333333333333 0.50040408969807 69.723 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.0411506 0.0000000 0.0000000 0.0000000 6.0411506 0.0000000 0.0000000 0.0000000 6.1657705-------------------------- Born effective charges -------------------------- 1 N -2.6173110 -0.0000000 0.0000000 0.0000000 -2.6173110 0.0000000 0.0000000 0.0000000 -2.7512621 2 N -2.6173110 -0.0000000 0.0000000 0.0000000 -2.6173110 0.0000000 0.0000000 0.0000000 -2.7512621 3 Ga 2.6173110 0.0000000 0.0000000 0.0000000 2.6173110 0.0000000 0.0000000 0.0000000 2.7512621 4 Ga 2.6173110 0.0000000 0.0000000 0.0000000 2.6173110 0.0000000 0.0000000 0.0000000 2.7512621----------------------------------------------------------------------------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: 224Number of blocks in projector: 188Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 98Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 46Use standard eigh solver.Tree of FC basis block matrices:- (224, 220), data: False|-- (46, 44), data: True|-- (80, 80), data: True|-- (98, 96), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.012Solver_block: 80 / 80 - Time: 0.119Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.132--------------------------------- 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: 224Number of blocks in projector: 188Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 98Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 46Use standard eigh solver.Tree of FC basis block matrices:- (224, 220), data: False|-- (46, 44), data: True|-- (80, 80), data: True|-- (98, 96), 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 18:38:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:38:53]-------------------------Compiled with OpenMP support (max 32 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: P6_3mc (186)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.180740117074409 0.000000000000000 0.000000000000000 b -1.590370058537204 2.754601744222727 0.000000000000000 c 0.000000000000000 0.000000000000000 5.182566200000000Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.12419182060385 14.007 2 N 0.66666666666667 0.33333333333333 0.62419182060385 14.007 3 Ga 0.33333333333333 0.66666666666667 0.50080817939614 69.723 4 Ga 0.66666666666667 0.33333333333333 0.00080817939614 69.723-------------------------------- supercell ---------------------------------Lattice vectors: a 12.722960468297636 0.000000000000000 0.000000000000000 b -6.361480234148816 11.018406976890908 0.000000000000000 c 0.000000000000000 0.000000000000000 10.365132400000000Atomic positions (fractional): 1 N 0.08333333333333 0.16666666666667 0.06209591030193 14.007 > 1 2 N 0.33333333333333 0.16666666666667 0.06209591030193 14.007 > 1 3 N 0.58333333333333 0.16666666666667 0.06209591030193 14.007 > 1 4 N 0.83333333333333 0.16666666666667 0.06209591030193 14.007 > 1 5 N 0.08333333333333 0.41666666666667 0.06209591030193 14.007 > 1 6 N 0.33333333333333 0.41666666666667 0.06209591030193 14.007 > 1 7 N 0.58333333333333 0.41666666666667 0.06209591030193 14.007 > 1 8 N 0.83333333333333 0.41666666666667 0.06209591030193 14.007 > 1 9 N 0.08333333333333 0.66666666666667 0.06209591030193 14.007 > 1 10 N 0.33333333333333 0.66666666666667 0.06209591030193 14.007 > 1 11 N 0.58333333333333 0.66666666666667 0.06209591030193 14.007 > 1 12 N 0.83333333333333 0.66666666666667 0.06209591030193 14.007 > 1 13 N 0.08333333333333 0.91666666666667 0.06209591030193 14.007 > 1 14 N 0.33333333333333 0.91666666666667 0.06209591030193 14.007 > 1 15 N 0.58333333333333 0.91666666666667 0.06209591030193 14.007 > 1 16 N 0.83333333333333 0.91666666666667 0.06209591030193 14.007 > 1 17 N 0.08333333333333 0.16666666666667 0.56209591030193 14.007 > 1 18 N 0.33333333333333 0.16666666666667 0.56209591030193 14.007 > 1 19 N 0.58333333333333 0.16666666666667 0.56209591030193 14.007 > 1 20 N 0.83333333333333 0.16666666666667 0.56209591030193 14.007 > 1 21 N 0.08333333333333 0.41666666666667 0.56209591030193 14.007 > 1 22 N 0.33333333333333 0.41666666666667 0.56209591030193 14.007 > 1 23 N 0.58333333333333 0.41666666666667 0.56209591030193 14.007 > 1 24 N 0.83333333333333 0.41666666666667 0.56209591030193 14.007 > 1 25 N 0.08333333333333 0.66666666666667 0.56209591030193 14.007 > 1 26 N 0.33333333333333 0.66666666666667 0.56209591030193 14.007 > 1 27 N 0.58333333333333 0.66666666666667 0.56209591030193 14.007 > 1 28 N 0.83333333333333 0.66666666666667 0.56209591030193 14.007 > 1 29 N 0.08333333333333 0.91666666666667 0.56209591030193 14.007 > 1 30 N 0.33333333333333 0.91666666666667 0.56209591030193 14.007 > 1 31 N 0.58333333333333 0.91666666666667 0.56209591030193 14.007 > 1 32 N 0.83333333333333 0.91666666666667 0.56209591030193 14.007 > 1 33 N 0.16666666666667 0.08333333333333 0.31209591030193 14.007 > 33 34 N 0.41666666666667 0.08333333333333 0.31209591030193 14.007 > 33 35 N 0.66666666666667 0.08333333333333 0.31209591030193 14.007 > 33 36 N 0.91666666666667 0.08333333333333 0.31209591030193 14.007 > 33 37 N 0.16666666666667 0.33333333333333 0.31209591030193 14.007 > 33 38 N 0.41666666666667 0.33333333333333 0.31209591030193 14.007 > 33 39 N 0.66666666666667 0.33333333333333 0.31209591030193 14.007 > 33 40 N 0.91666666666667 0.33333333333333 0.31209591030193 14.007 > 33 41 N 0.16666666666667 0.58333333333333 0.31209591030193 14.007 > 33 42 N 0.41666666666667 0.58333333333333 0.31209591030193 14.007 > 33 43 N 0.66666666666667 0.58333333333333 0.31209591030193 14.007 > 33 44 N 0.91666666666667 0.58333333333333 0.31209591030193 14.007 > 33 45 N 0.16666666666667 0.83333333333333 0.31209591030193 14.007 > 33 46 N 0.41666666666667 0.83333333333333 0.31209591030193 14.007 > 33 47 N 0.66666666666667 0.83333333333333 0.31209591030193 14.007 > 33 48 N 0.91666666666667 0.83333333333333 0.31209591030193 14.007 > 33 49 N 0.16666666666667 0.08333333333333 0.81209591030193 14.007 > 33 50 N 0.41666666666667 0.08333333333333 0.81209591030193 14.007 > 33 51 N 0.66666666666667 0.08333333333333 0.81209591030193 14.007 > 33 52 N 0.91666666666667 0.08333333333333 0.81209591030193 14.007 > 33 53 N 0.16666666666667 0.33333333333333 0.81209591030193 14.007 > 33 54 N 0.41666666666667 0.33333333333333 0.81209591030193 14.007 > 33 55 N 0.66666666666667 0.33333333333333 0.81209591030193 14.007 > 33 56 N 0.91666666666667 0.33333333333333 0.81209591030193 14.007 > 33 57 N 0.16666666666667 0.58333333333333 0.81209591030193 14.007 > 33 58 N 0.41666666666667 0.58333333333333 0.81209591030193 14.007 > 33 59 N 0.66666666666667 0.58333333333333 0.81209591030193 14.007 > 33 60 N 0.91666666666667 0.58333333333333 0.81209591030193 14.007 > 33 61 N 0.16666666666667 0.83333333333333 0.81209591030193 14.007 > 33 62 N 0.41666666666667 0.83333333333333 0.81209591030193 14.007 > 33 63 N 0.66666666666667 0.83333333333333 0.81209591030193 14.007 > 33 64 N 0.91666666666667 0.83333333333333 0.81209591030193 14.007 > 33 65 Ga 0.08333333333333 0.16666666666667 0.25040408969807 69.723 > 65 66 Ga 0.33333333333333 0.16666666666667 0.25040408969807 69.723 > 65 67 Ga 0.58333333333333 0.16666666666667 0.25040408969807 69.723 > 65 68 Ga 0.83333333333333 0.16666666666667 0.25040408969807 69.723 > 65 69 Ga 0.08333333333333 0.41666666666667 0.25040408969807 69.723 > 65 70 Ga 0.33333333333333 0.41666666666667 0.25040408969807 69.723 > 65 71 Ga 0.58333333333333 0.41666666666667 0.25040408969807 69.723 > 65 72 Ga 0.83333333333333 0.41666666666667 0.25040408969807 69.723 > 65 73 Ga 0.08333333333333 0.66666666666667 0.25040408969807 69.723 > 65 74 Ga 0.33333333333333 0.66666666666667 0.25040408969807 69.723 > 65 75 Ga 0.58333333333333 0.66666666666667 0.25040408969807 69.723 > 65 76 Ga 0.83333333333333 0.66666666666667 0.25040408969807 69.723 > 65 77 Ga 0.08333333333333 0.91666666666667 0.25040408969807 69.723 > 65 78 Ga 0.33333333333333 0.91666666666667 0.25040408969807 69.723 > 65 79 Ga 0.58333333333333 0.91666666666667 0.25040408969807 69.723 > 65 80 Ga 0.83333333333333 0.91666666666667 0.25040408969807 69.723 > 65 81 Ga 0.08333333333333 0.16666666666667 0.75040408969807 69.723 > 65 82 Ga 0.33333333333333 0.16666666666667 0.75040408969807 69.723 > 65 83 Ga 0.58333333333333 0.16666666666667 0.75040408969807 69.723 > 65 84 Ga 0.83333333333333 0.16666666666667 0.75040408969807 69.723 > 65 85 Ga 0.08333333333333 0.41666666666667 0.75040408969807 69.723 > 65 86 Ga 0.33333333333333 0.41666666666667 0.75040408969807 69.723 > 65 87 Ga 0.58333333333333 0.41666666666667 0.75040408969807 69.723 > 65 88 Ga 0.83333333333333 0.41666666666667 0.75040408969807 69.723 > 65 89 Ga 0.08333333333333 0.66666666666667 0.75040408969807 69.723 > 65 90 Ga 0.33333333333333 0.66666666666667 0.75040408969807 69.723 > 65 91 Ga 0.58333333333333 0.66666666666667 0.75040408969807 69.723 > 65 92 Ga 0.83333333333333 0.66666666666667 0.75040408969807 69.723 > 65 93 Ga 0.08333333333333 0.91666666666667 0.75040408969807 69.723 > 65 94 Ga 0.33333333333333 0.91666666666667 0.75040408969807 69.723 > 65 95 Ga 0.58333333333333 0.91666666666667 0.75040408969807 69.723 > 65 96 Ga 0.83333333333333 0.91666666666667 0.75040408969807 69.723 > 65 97 Ga 0.16666666666667 0.08333333333333 0.00040408969807 69.723 > 97 98 Ga 0.41666666666667 0.08333333333333 0.00040408969807 69.723 > 97 99 Ga 0.66666666666667 0.08333333333333 0.00040408969807 69.723 > 97 100 Ga 0.91666666666667 0.08333333333333 0.00040408969807 69.723 > 97 101 Ga 0.16666666666667 0.33333333333333 0.00040408969807 69.723 > 97 102 Ga 0.41666666666667 0.33333333333333 0.00040408969807 69.723 > 97 103 Ga 0.66666666666667 0.33333333333333 0.00040408969807 69.723 > 97 104 Ga 0.91666666666667 0.33333333333333 0.00040408969807 69.723 > 97 105 Ga 0.16666666666667 0.58333333333333 0.00040408969807 69.723 > 97 106 Ga 0.41666666666667 0.58333333333333 0.00040408969807 69.723 > 97 107 Ga 0.66666666666667 0.58333333333333 0.00040408969807 69.723 > 97 108 Ga 0.91666666666667 0.58333333333333 0.00040408969807 69.723 > 97 109 Ga 0.16666666666667 0.83333333333333 0.00040408969807 69.723 > 97 110 Ga 0.41666666666667 0.83333333333333 0.00040408969807 69.723 > 97 111 Ga 0.66666666666667 0.83333333333333 0.00040408969807 69.723 > 97 112 Ga 0.91666666666667 0.83333333333333 0.00040408969807 69.723 > 97 113 Ga 0.16666666666667 0.08333333333333 0.50040408969807 69.723 > 97 114 Ga 0.41666666666667 0.08333333333333 0.50040408969807 69.723 > 97 115 Ga 0.66666666666667 0.08333333333333 0.50040408969807 69.723 > 97 116 Ga 0.91666666666667 0.08333333333333 0.50040408969807 69.723 > 97 117 Ga 0.16666666666667 0.33333333333333 0.50040408969807 69.723 > 97 118 Ga 0.41666666666667 0.33333333333333 0.50040408969807 69.723 > 97 119 Ga 0.66666666666667 0.33333333333333 0.50040408969807 69.723 > 97 120 Ga 0.91666666666667 0.33333333333333 0.50040408969807 69.723 > 97 121 Ga 0.16666666666667 0.58333333333333 0.50040408969807 69.723 > 97 122 Ga 0.41666666666667 0.58333333333333 0.50040408969807 69.723 > 97 123 Ga 0.66666666666667 0.58333333333333 0.50040408969807 69.723 > 97 124 Ga 0.91666666666667 0.58333333333333 0.50040408969807 69.723 > 97 125 Ga 0.16666666666667 0.83333333333333 0.50040408969807 69.723 > 97 126 Ga 0.41666666666667 0.83333333333333 0.50040408969807 69.723 > 97 127 Ga 0.66666666666667 0.83333333333333 0.50040408969807 69.723 > 97 128 Ga 0.91666666666667 0.83333333333333 0.50040408969807 69.723 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.0411506 0.0000000 0.0000000 0.0000000 6.0411506 0.0000000 0.0000000 0.0000000 6.1657705-------------------------- Born effective charges -------------------------- 1 N -2.6173110 -0.0000000 0.0000000 0.0000000 -2.6173110 0.0000000 0.0000000 0.0000000 -2.7512621 2 N -2.6173110 -0.0000000 0.0000000 0.0000000 -2.6173110 0.0000000 0.0000000 0.0000000 -2.7512621 3 Ga 2.6173110 0.0000000 0.0000000 0.0000000 2.6173110 0.0000000 0.0000000 0.0000000 2.7512621 4 Ga 2.6173110 0.0000000 0.0000000 0.0000000 2.6173110 0.0000000 0.0000000 0.0000000 2.7512621----------------------------------------------------------------------------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[ 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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000012 (zzz) -0.00000012 (zzz) -0.00000012 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:38:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:38:59]-------------------------Compiled with OpenMP support (max 32 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: P6_3mc (186)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.180740117074409 0.000000000000000 0.000000000000000 b -1.590370058537204 2.754601744222727 0.000000000000000 c 0.000000000000000 0.000000000000000 5.182566200000000Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.12419182060385 14.007 2 N 0.66666666666667 0.33333333333333 0.62419182060385 14.007 3 Ga 0.33333333333333 0.66666666666667 0.50080817939614 69.723 4 Ga 0.66666666666667 0.33333333333333 0.00080817939614 69.723-------------------------------- supercell ---------------------------------Lattice vectors: a 12.722960468297636 0.000000000000000 0.000000000000000 b -6.361480234148816 11.018406976890908 0.000000000000000 c 0.000000000000000 0.000000000000000 10.365132400000000Atomic positions (fractional): 1 N 0.08333333333333 0.16666666666667 0.06209591030193 14.007 > 1 2 N 0.33333333333333 0.16666666666667 0.06209591030193 14.007 > 1 3 N 0.58333333333333 0.16666666666667 0.06209591030193 14.007 > 1 4 N 0.83333333333333 0.16666666666667 0.06209591030193 14.007 > 1 5 N 0.08333333333333 0.41666666666667 0.06209591030193 14.007 > 1 6 N 0.33333333333333 0.41666666666667 0.06209591030193 14.007 > 1 7 N 0.58333333333333 0.41666666666667 0.06209591030193 14.007 > 1 8 N 0.83333333333333 0.41666666666667 0.06209591030193 14.007 > 1 9 N 0.08333333333333 0.66666666666667 0.06209591030193 14.007 > 1 10 N 0.33333333333333 0.66666666666667 0.06209591030193 14.007 > 1 11 N 0.58333333333333 0.66666666666667 0.06209591030193 14.007 > 1 12 N 0.83333333333333 0.66666666666667 0.06209591030193 14.007 > 1 13 N 0.08333333333333 0.91666666666667 0.06209591030193 14.007 > 1 14 N 0.33333333333333 0.91666666666667 0.06209591030193 14.007 > 1 15 N 0.58333333333333 0.91666666666667 0.06209591030193 14.007 > 1 16 N 0.83333333333333 0.91666666666667 0.06209591030193 14.007 > 1 17 N 0.08333333333333 0.16666666666667 0.56209591030193 14.007 > 1 18 N 0.33333333333333 0.16666666666667 0.56209591030193 14.007 > 1 19 N 0.58333333333333 0.16666666666667 0.56209591030193 14.007 > 1 20 N 0.83333333333333 0.16666666666667 0.56209591030193 14.007 > 1 21 N 0.08333333333333 0.41666666666667 0.56209591030193 14.007 > 1 22 N 0.33333333333333 0.41666666666667 0.56209591030193 14.007 > 1 23 N 0.58333333333333 0.41666666666667 0.56209591030193 14.007 > 1 24 N 0.83333333333333 0.41666666666667 0.56209591030193 14.007 > 1 25 N 0.08333333333333 0.66666666666667 0.56209591030193 14.007 > 1 26 N 0.33333333333333 0.66666666666667 0.56209591030193 14.007 > 1 27 N 0.58333333333333 0.66666666666667 0.56209591030193 14.007 > 1 28 N 0.83333333333333 0.66666666666667 0.56209591030193 14.007 > 1 29 N 0.08333333333333 0.91666666666667 0.56209591030193 14.007 > 1 30 N 0.33333333333333 0.91666666666667 0.56209591030193 14.007 > 1 31 N 0.58333333333333 0.91666666666667 0.56209591030193 14.007 > 1 32 N 0.83333333333333 0.91666666666667 0.56209591030193 14.007 > 1 33 N 0.16666666666667 0.08333333333333 0.31209591030193 14.007 > 33 34 N 0.41666666666667 0.08333333333333 0.31209591030193 14.007 > 33 35 N 0.66666666666667 0.08333333333333 0.31209591030193 14.007 > 33 36 N 0.91666666666667 0.08333333333333 0.31209591030193 14.007 > 33 37 N 0.16666666666667 0.33333333333333 0.31209591030193 14.007 > 33 38 N 0.41666666666667 0.33333333333333 0.31209591030193 14.007 > 33 39 N 0.66666666666667 0.33333333333333 0.31209591030193 14.007 > 33 40 N 0.91666666666667 0.33333333333333 0.31209591030193 14.007 > 33 41 N 0.16666666666667 0.58333333333333 0.31209591030193 14.007 > 33 42 N 0.41666666666667 0.58333333333333 0.31209591030193 14.007 > 33 43 N 0.66666666666667 0.58333333333333 0.31209591030193 14.007 > 33 44 N 0.91666666666667 0.58333333333333 0.31209591030193 14.007 > 33 45 N 0.16666666666667 0.83333333333333 0.31209591030193 14.007 > 33 46 N 0.41666666666667 0.83333333333333 0.31209591030193 14.007 > 33 47 N 0.66666666666667 0.83333333333333 0.31209591030193 14.007 > 33 48 N 0.91666666666667 0.83333333333333 0.31209591030193 14.007 > 33 49 N 0.16666666666667 0.08333333333333 0.81209591030193 14.007 > 33 50 N 0.41666666666667 0.08333333333333 0.81209591030193 14.007 > 33 51 N 0.66666666666667 0.08333333333333 0.81209591030193 14.007 > 33 52 N 0.91666666666667 0.08333333333333 0.81209591030193 14.007 > 33 53 N 0.16666666666667 0.33333333333333 0.81209591030193 14.007 > 33 54 N 0.41666666666667 0.33333333333333 0.81209591030193 14.007 > 33 55 N 0.66666666666667 0.33333333333333 0.81209591030193 14.007 > 33 56 N 0.91666666666667 0.33333333333333 0.81209591030193 14.007 > 33 57 N 0.16666666666667 0.58333333333333 0.81209591030193 14.007 > 33 58 N 0.41666666666667 0.58333333333333 0.81209591030193 14.007 > 33 59 N 0.66666666666667 0.58333333333333 0.81209591030193 14.007 > 33 60 N 0.91666666666667 0.58333333333333 0.81209591030193 14.007 > 33 61 N 0.16666666666667 0.83333333333333 0.81209591030193 14.007 > 33 62 N 0.41666666666667 0.83333333333333 0.81209591030193 14.007 > 33 63 N 0.66666666666667 0.83333333333333 0.81209591030193 14.007 > 33 64 N 0.91666666666667 0.83333333333333 0.81209591030193 14.007 > 33 65 Ga 0.08333333333333 0.16666666666667 0.25040408969807 69.723 > 65 66 Ga 0.33333333333333 0.16666666666667 0.25040408969807 69.723 > 65 67 Ga 0.58333333333333 0.16666666666667 0.25040408969807 69.723 > 65 68 Ga 0.83333333333333 0.16666666666667 0.25040408969807 69.723 > 65 69 Ga 0.08333333333333 0.41666666666667 0.25040408969807 69.723 > 65 70 Ga 0.33333333333333 0.41666666666667 0.25040408969807 69.723 > 65 71 Ga 0.58333333333333 0.41666666666667 0.25040408969807 69.723 > 65 72 Ga 0.83333333333333 0.41666666666667 0.25040408969807 69.723 > 65 73 Ga 0.08333333333333 0.66666666666667 0.25040408969807 69.723 > 65 74 Ga 0.33333333333333 0.66666666666667 0.25040408969807 69.723 > 65 75 Ga 0.58333333333333 0.66666666666667 0.25040408969807 69.723 > 65 76 Ga 0.83333333333333 0.66666666666667 0.25040408969807 69.723 > 65 77 Ga 0.08333333333333 0.91666666666667 0.25040408969807 69.723 > 65 78 Ga 0.33333333333333 0.91666666666667 0.25040408969807 69.723 > 65 79 Ga 0.58333333333333 0.91666666666667 0.25040408969807 69.723 > 65 80 Ga 0.83333333333333 0.91666666666667 0.25040408969807 69.723 > 65 81 Ga 0.08333333333333 0.16666666666667 0.75040408969807 69.723 > 65 82 Ga 0.33333333333333 0.16666666666667 0.75040408969807 69.723 > 65 83 Ga 0.58333333333333 0.16666666666667 0.75040408969807 69.723 > 65 84 Ga 0.83333333333333 0.16666666666667 0.75040408969807 69.723 > 65 85 Ga 0.08333333333333 0.41666666666667 0.75040408969807 69.723 > 65 86 Ga 0.33333333333333 0.41666666666667 0.75040408969807 69.723 > 65 87 Ga 0.58333333333333 0.41666666666667 0.75040408969807 69.723 > 65 88 Ga 0.83333333333333 0.41666666666667 0.75040408969807 69.723 > 65 89 Ga 0.08333333333333 0.66666666666667 0.75040408969807 69.723 > 65 90 Ga 0.33333333333333 0.66666666666667 0.75040408969807 69.723 > 65 91 Ga 0.58333333333333 0.66666666666667 0.75040408969807 69.723 > 65 92 Ga 0.83333333333333 0.66666666666667 0.75040408969807 69.723 > 65 93 Ga 0.08333333333333 0.91666666666667 0.75040408969807 69.723 > 65 94 Ga 0.33333333333333 0.91666666666667 0.75040408969807 69.723 > 65 95 Ga 0.58333333333333 0.91666666666667 0.75040408969807 69.723 > 65 96 Ga 0.83333333333333 0.91666666666667 0.75040408969807 69.723 > 65 97 Ga 0.16666666666667 0.08333333333333 0.00040408969807 69.723 > 97 98 Ga 0.41666666666667 0.08333333333333 0.00040408969807 69.723 > 97 99 Ga 0.66666666666667 0.08333333333333 0.00040408969807 69.723 > 97 100 Ga 0.91666666666667 0.08333333333333 0.00040408969807 69.723 > 97 101 Ga 0.16666666666667 0.33333333333333 0.00040408969807 69.723 > 97 102 Ga 0.41666666666667 0.33333333333333 0.00040408969807 69.723 > 97 103 Ga 0.66666666666667 0.33333333333333 0.00040408969807 69.723 > 97 104 Ga 0.91666666666667 0.33333333333333 0.00040408969807 69.723 > 97 105 Ga 0.16666666666667 0.58333333333333 0.00040408969807 69.723 > 97 106 Ga 0.41666666666667 0.58333333333333 0.00040408969807 69.723 > 97 107 Ga 0.66666666666667 0.58333333333333 0.00040408969807 69.723 > 97 108 Ga 0.91666666666667 0.58333333333333 0.00040408969807 69.723 > 97 109 Ga 0.16666666666667 0.83333333333333 0.00040408969807 69.723 > 97 110 Ga 0.41666666666667 0.83333333333333 0.00040408969807 69.723 > 97 111 Ga 0.66666666666667 0.83333333333333 0.00040408969807 69.723 > 97 112 Ga 0.91666666666667 0.83333333333333 0.00040408969807 69.723 > 97 113 Ga 0.16666666666667 0.08333333333333 0.50040408969807 69.723 > 97 114 Ga 0.41666666666667 0.08333333333333 0.50040408969807 69.723 > 97 115 Ga 0.66666666666667 0.08333333333333 0.50040408969807 69.723 > 97 116 Ga 0.91666666666667 0.08333333333333 0.50040408969807 69.723 > 97 117 Ga 0.16666666666667 0.33333333333333 0.50040408969807 69.723 > 97 118 Ga 0.41666666666667 0.33333333333333 0.50040408969807 69.723 > 97 119 Ga 0.66666666666667 0.33333333333333 0.50040408969807 69.723 > 97 120 Ga 0.91666666666667 0.33333333333333 0.50040408969807 69.723 > 97 121 Ga 0.16666666666667 0.58333333333333 0.50040408969807 69.723 > 97 122 Ga 0.41666666666667 0.58333333333333 0.50040408969807 69.723 > 97 123 Ga 0.66666666666667 0.58333333333333 0.50040408969807 69.723 > 97 124 Ga 0.91666666666667 0.58333333333333 0.50040408969807 69.723 > 97 125 Ga 0.16666666666667 0.83333333333333 0.50040408969807 69.723 > 97 126 Ga 0.41666666666667 0.83333333333333 0.50040408969807 69.723 > 97 127 Ga 0.66666666666667 0.83333333333333 0.50040408969807 69.723 > 97 128 Ga 0.91666666666667 0.83333333333333 0.50040408969807 69.723 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.0411506 0.0000000 0.0000000 0.0000000 6.0411506 0.0000000 0.0000000 0.0000000 6.1657705-------------------------- Born effective charges -------------------------- 1 N -2.6173110 -0.0000000 0.0000000 0.0000000 -2.6173110 0.0000000 0.0000000 0.0000000 -2.7512621 2 N -2.6173110 -0.0000000 0.0000000 0.0000000 -2.6173110 0.0000000 0.0000000 0.0000000 -2.7512621 3 Ga 2.6173110 0.0000000 0.0000000 0.0000000 2.6173110 0.0000000 0.0000000 0.0000000 2.7512621 4 Ga 2.6173110 0.0000000 0.0000000 0.0000000 2.6173110 0.0000000 0.0000000 0.0000000 2.7512621----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000012 (zzz) -0.00000012 (zzz) -0.00000012 (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 ... [ 18 18 10 ]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: 1.16, Number of G-points: 313, Lambda: 0.30Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/222) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 222Calculating 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 4.108 ( 0.000 0.000 0.000) 0.000 4.108 ( -0.000 0.000 0.000) 0.000 9.822 ( 0.000 0.000 0.000) 0.000 15.503 ( 0.000 0.000 0.000) 0.000 16.181 ( 0.000 -0.000 -0.000) 0.000 16.181 ( -0.000 0.000 0.000) 0.000 16.454 ( 0.000 0.000 0.000) 0.000 16.454 ( 0.000 0.000 -0.000) 0.000 20.309 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/222) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.780 ( 33.791 19.510 0.000) 39.019 0.804 ( 34.025 19.645 0.000) 39.289 1.523 ( 64.468 37.221 0.000) 74.441 4.177 ( 5.832 3.367 0.000) 6.735 4.369 ( 21.210 12.246 0.000) 24.491 9.750 ( -6.059 -3.498 0.000) 6.996 15.533 ( 2.525 1.458 0.000) 2.916 16.195 ( 1.276 0.737 0.000) 1.474 16.516 ( 5.121 2.957 0.000) 5.913 16.631 ( 14.763 8.524 0.000) 17.047 20.287 ( -1.934 -1.117 0.000) 2.234 21.234 ( -0.680 -0.392 0.000) 0.785======================= Grid point 2 (3/222) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.556 ( 32.888 18.988 0.000) 37.976 1.572 ( 31.664 18.281 0.000) 36.563 2.994 ( 61.552 35.537 0.000) 71.074 4.371 ( 10.499 6.061 0.000) 12.123 5.012 ( 32.069 18.515 0.000) 37.030 9.552 ( -10.557 -6.095 0.000) 12.190 15.621 ( 5.100 2.945 0.000) 5.889 16.243 ( 2.841 1.640 0.000) 3.281 16.678 ( 8.465 4.887 0.000) 9.774 17.101 ( 24.484 14.136 0.000) 28.272 20.221 ( -3.633 -2.098 0.000) 4.195 21.208 ( -1.538 -0.888 0.000) 1.776======================= Grid point 3 (4/222) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.267 ( 27.749 16.021 0.000) 32.042 2.309 ( 31.659 18.278 0.000) 36.557 4.375 ( 56.707 32.740 0.000) 65.480 4.649 ( 13.028 7.521 0.000) 15.043 5.786 ( 33.078 19.098 0.000) 38.195 9.279 ( -12.427 -7.174 0.000) 14.349 15.770 ( 7.698 4.445 0.000) 8.889 16.323 ( 3.940 2.275 0.000) 4.550 16.896 ( 9.981 5.762 0.000) 11.525 17.712 ( 26.688 15.408 0.000) 30.817 20.121 ( -4.835 -2.792 0.000) 5.584 21.159 ( -2.739 -1.581 0.000) 3.163======================= Grid point 4 (5/222) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.855 ( 22.612 13.055 0.000) 26.110 3.027 ( 29.943 17.287 0.000) 34.575 4.958 ( 13.067 7.544 0.000) 15.089 5.624 ( 50.357 29.074 0.000) 58.147 6.503 ( 27.598 15.934 0.000) 31.867 9.002 ( -10.607 -6.124 0.000) 12.248 15.979 ( 10.143 5.856 0.000) 11.712 16.421 ( 4.354 2.513 0.000) 5.027 17.130 ( 9.913 5.723 0.000) 11.447 18.290 ( 21.876 12.630 0.000) 25.260 20.003 ( -5.143 -2.969 0.000) 5.938 21.077 ( -4.390 -2.534 0.000) 5.069======================= Grid point 5 (6/222) =======================q-point: ( 0.28 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.316 ( 16.955 9.789 0.000) 19.578 3.699 ( 27.662 15.971 0.000) 31.942 5.242 ( 10.992 6.346 0.000) 12.693 6.709 ( 42.339 24.444 0.000) 48.889 7.028 ( 16.748 9.669 0.000) 19.338 8.828 ( -3.345 -1.931 0.000) 3.862 16.239 ( 12.070 6.969 0.000) 13.938 16.522 ( 4.232 2.443 0.000) 4.887 17.348 ( 8.647 4.992 0.000) 9.985 18.695 ( 12.516 7.226 0.000) 14.452 19.893 ( -4.050 -2.338 0.000) 4.676 20.952 ( -6.383 -3.685 0.000) 7.371======================= Grid point 6 (7/222) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.647 ( 11.589 6.691 0.000) 13.382 4.310 ( 24.613 14.210 0.000) 28.420 5.460 ( 7.683 4.436 0.000) 8.872 7.210 ( 1.862 1.075 0.000) 2.151 7.635 ( 34.418 19.871 0.000) 39.743 8.872 ( 6.640 3.833 0.000) 7.667 16.533 ( 12.909 7.453 0.000) 14.906 16.615 ( 3.726 2.151 0.000) 4.303 17.528 ( 6.670 3.851 0.000) 7.702 18.869 ( 2.793 1.613 0.000) 3.225 19.821 ( -2.157 -1.245 0.000) 2.491 20.782 ( -8.116 -4.686 0.000) 9.372======================= Grid point 7 (8/222) =======================q-point: ( 0.39 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.862 ( 7.030 4.059 0.000) 8.118 4.835 ( 20.164 11.641 0.000) 23.283 5.599 ( 4.270 2.466 0.000) 4.931 7.137 ( -6.390 -3.689 0.000) 7.378 8.340 ( 25.744 14.863 0.000) 29.727 9.072 ( 9.010 5.202 0.000) 10.403 16.693 ( 2.853 1.647 0.000) 3.295 16.825 ( 11.796 6.810 0.000) 13.621 17.657 ( 4.424 2.554 0.000) 5.108 18.861 ( -2.598 -1.500 0.000) 3.000 19.783 ( -1.279 -0.738 0.000) 1.476 20.586 ( -8.341 -4.816 0.000) 9.632======================= Grid point 8 (9/222) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.981 ( 3.290 1.900 0.000) 3.799 5.225 ( 12.622 7.287 0.000) 14.574 5.666 ( 1.684 0.973 0.000) 1.945 6.974 ( -6.396 -3.693 0.000) 7.385 8.819 ( 14.949 8.631 0.000) 17.262 9.237 ( 4.481 2.587 0.000) 5.174 16.745 ( 1.577 0.910 0.000) 1.820 17.058 ( 7.562 4.366 0.000) 8.732 17.734 ( 2.178 1.258 0.000) 2.515 18.787 ( -2.984 -1.723 0.000) 3.446 19.759 ( -0.787 -0.455 0.000) 0.909 20.416 ( -5.645 -3.259 0.000) 6.519======================= Grid point 9 (10/222) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.019 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.684 ( 0.000 0.000 0.000) 0.000 6.890 ( 0.000 0.000 0.000) 0.000 9.004 ( 0.000 0.000 0.000) 0.000 9.282 ( 0.000 0.000 0.000) 0.000 16.764 ( 0.000 0.000 0.000) 0.000 17.150 ( 0.000 0.000 0.000) 0.000 17.759 ( 0.000 0.000 0.000) 0.000 18.749 ( 0.000 0.000 0.000) 0.000 19.749 ( 0.000 0.000 0.000) 0.000 20.347 ( 0.000 0.000 0.000) 0.000======================= Grid point 20 (11/222) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( 19.113 33.104 0.000) 38.226 1.411 ( 20.337 35.225 0.000) 40.674 2.586 ( 35.254 61.061 0.000) 70.507 4.351 ( 6.635 11.492 0.000) 13.270 4.777 ( 16.422 28.444 0.000) 32.845 9.615 ( -5.536 -9.589 0.000) 11.073 15.592 ( 2.541 4.402 0.000) 5.083 16.260 ( 2.670 4.625 0.000) 5.341 16.593 ( 3.931 6.809 0.000) 7.863 16.962 ( 12.713 22.019 0.000) 25.425 20.243 ( -1.858 -3.218 0.000) 3.716 21.213 ( -0.954 -1.652 0.000) 1.907======================= Grid point 21 (12/222) =======================q-point: ( 0.11 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.044 ( 24.310 27.890 0.000) 36.998 2.122 ( 20.195 33.398 0.000) 39.029 3.850 ( 45.316 46.765 0.000) 65.119 4.613 ( 7.255 16.462 0.000) 17.990 5.452 ( 27.637 24.995 0.000) 37.264 9.380 ( -9.166 -10.665 0.000) 14.062 15.711 ( 5.128 5.910 0.000) 7.824 16.358 ( 0.782 8.853 0.000) 8.887 16.788 ( 9.381 7.157 0.000) 11.799 17.478 ( 19.929 21.581 0.000) 29.375 20.160 ( -3.400 -3.955 0.000) 5.216 21.167 ( -1.554 -3.250 0.000) 3.603======================= Grid point 22 (13/222) =======================q-point: ( 0.17 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.745 ( 25.561 24.281 0.000) 35.255 2.765 ( 15.614 31.498 0.000) 35.156 4.894 ( 11.896 17.495 0.000) 21.156 5.106 ( 42.501 36.800 0.000) 56.219 6.180 ( 28.410 19.691 0.000) 34.567 9.103 ( -9.871 -9.836 0.000) 13.935 15.890 ( 7.676 7.365 0.000) 10.638 16.466 ( -0.124 11.314 0.000) 11.315 17.039 ( 9.583 8.906 0.000) 13.082 18.043 ( 21.467 16.286 0.000) 26.945 20.049 ( -4.307 -4.332 0.000) 6.109 21.092 ( -2.269 -5.080 0.000) 5.564======================= Grid point 23 (14/222) =======================q-point: ( 0.22 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.291 ( 9.725 28.811 0.000) 30.408 3.421 ( 25.232 21.280 0.000) 33.007 5.210 ( 6.799 16.831 0.000) 18.152 6.214 ( 43.351 28.710 0.000) 51.996 6.795 ( 22.024 12.652 0.000) 25.399 8.870 ( -6.159 -6.565 0.000) 9.002 16.125 ( 9.930 8.601 0.000) 13.137 16.579 ( -0.966 12.720 0.000) 12.757 17.288 ( 7.623 10.094 0.000) 12.649 18.513 ( 16.826 8.935 0.000) 19.051 19.930 ( -4.055 -4.235 0.000) 5.864 20.983 ( -3.475 -6.677 0.000) 7.527======================= Grid point 24 (15/222) =======================q-point: ( 0.28 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.685 ( 3.973 25.669 0.000) 25.974 4.050 ( 23.661 18.538 0.000) 30.058 5.468 ( 3.706 15.650 0.000) 16.083 7.118 ( 17.489 9.518 0.000) 19.911 7.218 ( 29.776 15.276 0.000) 33.466 8.799 ( 3.056 -0.913 0.000) 3.189 16.404 ( 11.432 9.361 0.000) 14.776 16.686 ( -1.986 13.480 0.000) 13.626 17.501 ( 4.917 10.170 0.000) 11.296 18.790 ( 8.386 2.133 0.000) 8.653 19.832 ( -2.286 -3.774 0.000) 4.413 20.835 ( -5.139 -7.623 0.000) 9.194======================= Grid point 25 (16/222) =======================q-point: ( 0.33 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.953 ( -0.987 22.658 0.000) 22.680 4.613 ( 20.743 15.701 0.000) 26.015 5.650 ( -0.013 14.049 0.000) 14.049 7.184 ( -2.783 -3.293 0.000) 4.311 7.982 ( 31.364 14.259 0.000) 34.453 8.937 ( 10.176 2.239 0.000) 10.419 16.701 ( 11.269 9.268 0.000) 14.590 16.779 ( -2.960 13.755 0.000) 14.070 17.661 ( 2.174 9.301 0.000) 9.551 18.863 ( 0.704 -1.969 0.000) 2.091 19.775 ( -0.333 -3.463 0.000) 3.479 20.655 ( -6.464 -7.482 0.000) 9.888======================= Grid point 26 (17/222) =======================q-point: ( 0.39 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.115 ( -4.976 20.102 0.000) 20.709 5.076 ( 15.485 12.120 0.000) 19.664 5.754 ( -3.327 12.615 0.000) 13.046 7.044 ( -6.570 -5.379 0.000) 8.491 8.567 ( 22.652 7.473 0.000) 23.853 9.130 ( 8.998 0.272 0.000) 9.002 16.846 ( -4.393 13.231 0.000) 13.941 16.976 ( 8.798 8.152 0.000) 11.994 17.764 ( -0.251 7.884 0.000) 7.888 18.812 ( -2.478 -3.073 0.000) 3.947 19.744 ( 0.494 -3.124 0.000) 3.162 20.474 ( -5.930 -5.842 0.000) 8.324======================= Grid point 27 (18/222) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.190 ( -8.292 18.005 0.000) 19.823 5.364 ( 5.552 6.347 0.000) 8.433 5.796 ( -5.599 11.559 0.000) 12.843 6.901 ( -3.143 -3.470 0.000) 4.682 8.904 ( 10.852 -0.306 0.000) 10.857 9.229 ( 4.126 -3.271 0.000) 5.266 16.885 ( -6.154 12.623 0.000) 14.043 17.149 ( 2.777 4.713 0.000) 5.470 17.813 ( -2.328 6.385 0.000) 6.797 18.748 ( -1.145 -2.043 0.000) 2.342 19.728 ( 1.008 -2.491 0.000) 2.687 20.354 ( -2.264 -2.732 0.000) 3.548======================= Grid point 39 (19/222) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.641 ( 17.699 30.656 0.000) 35.398 2.819 ( 19.649 34.033 0.000) 39.298 4.789 ( 23.612 40.896 0.000) 47.223 5.010 ( 15.372 26.625 0.000) 30.743 6.004 ( 16.672 28.876 0.000) 33.343 9.141 ( -7.210 -12.488 0.000) 14.420 15.860 ( 5.116 8.862 0.000) 10.233 16.555 ( 5.689 9.854 0.000) 11.378 16.986 ( 7.153 12.390 0.000) 14.307 17.927 ( 12.762 22.105 0.000) 25.524 20.065 ( -3.083 -5.339 0.000) 6.165 21.081 ( -2.981 -5.164 0.000) 5.963======================= Grid point 40 (20/222) =======================q-point: ( 0.17 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.263 ( 20.089 26.605 0.000) 33.337 3.452 ( 12.520 34.672 0.000) 36.864 5.282 ( 8.620 20.298 0.000) 22.053 5.857 ( 32.751 37.005 0.000) 49.417 6.570 ( 19.277 18.614 0.000) 26.797 8.901 ( -6.565 -9.641 0.000) 11.664 16.067 ( 7.539 10.156 0.000) 12.648 16.742 ( 1.314 15.001 0.000) 15.058 17.263 ( 8.850 13.301 0.000) 15.977 18.339 ( 13.635 12.658 0.000) 18.605 19.949 ( -3.725 -5.465 0.000) 6.614 20.962 ( -3.185 -7.475 0.000) 8.125======================= Grid point 41 (21/222) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 984Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.869 ( 20.335 23.045 0.000) 30.734 3.946 ( 4.346 34.116 0.000) 34.392 5.602 ( 4.054 21.105 0.000) 21.491 6.766 ( 34.043 25.899 0.000) 42.775 7.003 ( 13.837 7.687 0.000) 15.829 8.753 ( -1.079 -4.731 0.000) 4.852 16.324 ( 9.498 11.081 0.000) 14.595 16.904 ( -2.168 18.554 0.000) 18.680 17.538 ( 5.943 14.553 0.000) 15.720 18.639 ( 10.941 3.517 0.000) 11.492 19.832 ( -3.135 -5.491 0.000) 6.323 20.821 ( -3.489 -8.994 0.000) 9.647======================= Grid point 42 (22/222) =======================q-point: ( 0.28 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.287 ( -2.799 32.282 0.000) 32.403 4.439 ( 19.278 19.959 0.000) 27.749 5.845 ( -0.603 20.952 0.000) 20.961 7.162 ( 2.383 -1.556 0.000) 2.846 7.568 ( 32.005 15.997 0.000) 35.780 8.786 ( 7.388 -0.588 0.000) 7.412 16.614 ( 10.447 11.398 0.000) 15.461 17.040 ( -5.005 20.742 0.000) 21.337 17.753 ( 1.725 14.545 0.000) 14.647 18.788 ( 5.461 -2.090 0.000) 5.847 19.737 ( -1.089 -5.680 0.000) 5.783 20.661 ( -4.177 -9.159 0.000) 10.066======================= Grid point 43 (23/222) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 984Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.504 ( -8.289 30.374 0.000) 31.484 4.939 ( 16.420 16.527 0.000) 23.297 6.003 ( -4.988 20.124 0.000) 20.733 7.088 ( -4.830 -6.019 0.000) 7.718 8.204 ( 26.658 7.738 0.000) 27.758 8.947 ( 10.544 -1.524 0.000) 10.653 16.904 ( 9.414 10.797 0.000) 14.325 17.146 ( -7.414 21.836 0.000) 23.061 17.890 ( -1.759 12.868 0.000) 12.987 18.802 ( 0.170 -3.706 0.000) 3.709 19.682 ( 1.226 -5.650 0.000) 5.782 20.497 ( -4.504 -7.770 0.000) 8.981======================= Grid point 44 (24/222) =======================q-point: ( 0.39 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.619 ( -12.208 28.423 0.000) 30.934 5.321 ( 9.771 12.221 0.000) 15.647 6.082 ( -8.323 19.022 0.000) 20.763 6.927 ( -5.153 -6.002 0.000) 7.911 8.640 ( 18.300 -0.174 0.000) 18.301 9.078 ( 7.793 -5.428 0.000) 9.497 17.132 ( 3.630 9.716 0.000) 10.372 17.223 ( -8.187 20.933 0.000) 22.477 17.956 ( -3.881 10.335 0.000) 11.039 18.748 ( -1.644 -2.881 0.000) 3.317 19.661 ( 2.384 -4.952 0.000) 5.496 20.363 ( -2.993 -5.035 0.000) 5.857======================= Grid point 45 (25/222) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.656 ( -15.376 26.632 0.000) 30.752 5.479 ( -2.919 5.056 0.000) 5.839 6.103 ( -10.355 17.936 0.000) 20.711 6.841 ( 1.310 -2.268 0.000) 2.619 8.808 ( 5.136 -8.896 0.000) 10.272 9.113 ( 4.629 -8.018 0.000) 9.259 17.204 ( -7.145 12.376 0.000) 14.290 17.272 ( -7.626 13.209 0.000) 15.252 17.972 ( -5.012 8.680 0.000) 10.023 18.715 ( 0.518 -0.898 0.000) 1.036 19.658 ( 2.595 -4.495 0.000) 5.190 20.308 ( 1.071 -1.855 0.000) 2.142======================= Grid point 59 (26/222) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.805 ( 15.514 26.871 0.000) 31.028 4.106 ( 16.866 29.212 0.000) 33.731 5.684 ( 10.944 18.956 0.000) 21.889 6.586 ( 20.215 35.013 0.000) 40.430 6.905 ( 7.926 13.729 0.000) 15.853 8.739 ( -3.357 -5.815 0.000) 6.715 16.297 ( 7.255 12.567 0.000) 14.511 17.037 ( 7.944 13.760 0.000) 15.888 17.563 ( 9.080 15.727 0.000) 18.160 18.545 ( 4.496 7.787 0.000) 8.991 19.832 ( -3.510 -6.079 0.000) 7.019 20.801 ( -4.774 -8.269 0.000) 9.549======================= Grid point 60 (27/222) =======================q-point: ( 0.22 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.337 ( 16.298 23.249 0.000) 28.393 4.610 ( 6.217 30.560 0.000) 31.186 6.030 ( 5.421 20.728 0.000) 21.425 7.092 ( 4.237 1.396 0.000) 4.461 7.260 ( 23.295 22.681 0.000) 32.513 8.688 ( 2.086 -1.594 0.000) 2.626 16.568 ( 8.863 13.049 0.000) 15.774 17.288 ( 1.985 18.699 0.000) 18.804 17.864 ( 5.338 17.417 0.000) 18.216 18.661 ( 5.201 -1.016 0.000) 5.299 19.710 ( -2.970 -6.569 0.000) 7.209 20.636 ( -4.054 -9.006 0.000) 9.876======================= Grid point 61 (28/222) =======================q-point: ( 0.28 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.830 ( 14.023 20.359 0.000) 24.721 4.949 ( -1.755 30.494 0.000) 30.544 6.282 ( -1.187 21.720 0.000) 21.753 7.084 ( -1.680 -5.943 0.000) 6.175 7.845 ( 23.535 11.582 0.000) 26.230 8.763 ( 7.460 -1.922 0.000) 7.703 16.860 ( 9.216 12.901 0.000) 15.855 17.484 ( -3.253 22.307 0.000) 22.543 18.073 ( -1.617 16.678 0.000) 16.756 18.718 ( 4.689 -4.509 0.000) 6.505 19.606 ( -0.610 -7.179 0.000) 7.205 20.482 ( -3.455 -8.327 0.000) 9.015======================= Grid point 62 (29/222) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.116 ( -8.277 28.487 0.000) 29.665 5.285 ( 10.458 18.398 0.000) 21.162 6.425 ( -6.835 20.612 0.000) 21.716 6.951 ( -4.770 -7.007 0.000) 8.477 8.300 ( 20.186 2.059 0.000) 20.291 8.870 ( 8.459 -6.117 0.000) 10.438 17.133 ( 7.116 11.847 0.000) 13.819 17.624 ( -7.782 24.563 0.000) 25.766 18.146 ( -5.555 11.147 0.000) 12.454 18.735 ( 1.076 -1.903 0.000) 2.186 19.552 ( 2.665 -7.101 0.000) 7.584 20.353 ( -2.569 -6.376 0.000) 6.874======================= Grid point 63 (30/222) =======================q-point: ( 0.39 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.203 ( -13.855 28.040 0.000) 31.276 5.570 ( 2.409 12.548 0.000) 12.777 6.466 ( -9.196 16.295 0.000) 18.711 6.825 ( -3.061 -2.072 0.000) 3.696 8.570 ( 12.278 -6.347 0.000) 13.821 8.919 ( 6.647 -9.984 0.000) 11.995 17.316 ( 0.751 9.019 0.000) 9.050 17.704 ( -12.046 25.291 0.000) 28.014 18.133 ( -4.532 5.639 0.000) 7.235 18.727 ( -1.570 1.835 0.000) 2.415 19.545 ( 3.973 -6.675 0.000) 7.768 20.274 ( -0.287 -3.766 0.000) 3.777======================= Grid point 78 (31/222) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.800 ( 12.939 22.411 0.000) 25.878 5.147 ( 12.838 22.235 0.000) 25.675 6.417 ( 9.898 17.144 0.000) 19.796 7.056 ( -2.648 -4.587 0.000) 5.296 7.687 ( 11.275 19.529 0.000) 22.550 8.683 ( 0.409 0.709 0.000) 0.818 16.845 ( 8.172 14.155 0.000) 16.344 17.634 ( 8.836 15.305 0.000) 17.673 18.211 ( 9.123 15.802 0.000) 18.247 18.615 ( -1.642 -2.843 0.000) 3.283 19.574 ( -3.832 -6.638 0.000) 7.665 20.467 ( -4.386 -7.597 0.000) 8.773======================= Grid point 79 (32/222) =======================q-point: ( 0.28 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.231 ( 11.770 19.467 0.000) 22.749 5.506 ( 1.988 23.877 0.000) 23.959 6.695 ( -0.197 18.376 0.000) 18.377 6.933 ( -1.992 -8.504 0.000) 8.734 8.043 ( 13.246 8.179 0.000) 15.567 8.702 ( 3.403 -4.167 0.000) 5.380 17.129 ( 8.016 13.652 0.000) 15.831 17.899 ( 2.323 17.864 0.000) 18.014 18.391 ( -8.375 12.777 0.000) 15.277 18.635 ( 9.250 -1.629 0.000) 9.392 19.456 ( -1.053 -7.480 0.000) 7.554 20.333 ( -2.844 -6.374 0.000) 6.980======================= Grid point 80 (33/222) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 984Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.568 ( 3.506 17.727 0.000) 18.071 5.725 ( -2.750 23.088 0.000) 23.251 6.668 ( -7.107 -3.768 0.000) 8.044 6.945 ( -2.405 12.972 0.000) 13.193 8.303 ( 12.071 -1.263 0.000) 12.137 8.707 ( 5.082 -9.763 0.000) 11.006 17.379 ( 4.583 12.426 0.000) 13.244 18.074 ( -1.729 15.676 0.000) 15.771 18.294 ( -10.746 6.247 0.000) 12.430 18.781 ( 1.979 6.860 0.000) 7.140 19.397 ( 3.369 -8.346 0.000) 9.001 20.242 ( -1.047 -4.628 0.000) 4.745======================= Grid point 81 (34/222) =======================q-point: ( 0.39 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.679 ( -9.839 17.042 0.000) 19.678 5.848 ( -9.054 15.683 0.000) 18.109 6.560 ( 2.347 -4.066 0.000) 4.695 6.994 ( -8.772 15.194 0.000) 17.545 8.411 ( 4.905 -8.495 0.000) 9.809 8.695 ( 6.654 -11.525 0.000) 13.308 17.494 ( -4.790 8.297 0.000) 9.581 18.153 ( 1.438 -2.491 0.000) 2.876 18.204 ( -13.317 23.066 0.000) 26.634 18.831 ( -4.139 7.168 0.000) 8.277 19.389 ( 5.080 -8.799 0.000) 10.161 20.209 ( 1.588 -2.751 0.000) 3.176======================= Grid point 98 (35/222) =======================q-point: ( 0.28 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.608 ( 10.147 17.575 0.000) 20.294 5.896 ( 8.506 14.733 0.000) 17.012 6.707 ( -6.524 -11.301 0.000) 13.049 7.045 ( 7.815 13.535 0.000) 15.629 8.183 ( 3.370 5.838 0.000) 6.741 8.600 ( -3.247 -5.624 0.000) 6.494 17.402 ( 7.564 13.101 0.000) 15.127 18.137 ( 1.955 3.385 0.000) 3.909 18.494 ( 1.853 3.210 0.000) 3.706 18.774 ( 6.454 11.179 0.000) 12.909 19.313 ( -3.735 -6.470 0.000) 7.471 20.226 ( -2.415 -4.183 0.000) 4.830======================= Grid point 99 (36/222) =======================q-point: ( 0.33 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.904 ( 2.061 15.859 0.000) 15.993 6.110 ( -0.094 13.882 0.000) 13.883 6.477 ( -4.255 -12.063 0.000) 12.792 7.243 ( -1.155 12.607 0.000) 12.659 8.278 ( 3.910 -0.373 0.000) 3.928 8.496 ( 1.624 -10.379 0.000) 10.505 17.631 ( 2.102 12.413 0.000) 12.590 18.079 ( -1.077 -8.130 0.000) 8.201 18.598 ( -5.430 17.964 0.000) 18.767 18.945 ( 1.157 7.330 0.000) 7.421 19.210 ( 2.338 -10.303 0.000) 10.565 20.167 ( -0.217 -2.738 0.000) 2.746======================= Grid point 117 (37/222) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 222Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.208 ( -6.939 -12.019 0.000) 13.879 6.208 ( 6.939 12.019 0.000) 13.879 6.257 ( -0.000 -0.000 0.000) 0.000 7.381 ( -0.000 -0.000 0.000) 0.000 8.325 ( -2.837 -4.914 0.000) 5.674 8.325 ( 2.837 4.914 0.000) 5.674 17.874 ( -5.724 -9.915 0.000) 11.448 17.874 ( 5.724 9.915 0.000) 11.448 18.865 ( -0.000 -0.000 0.000) 0.000 19.025 ( -0.150 -0.259 0.000) 0.299 19.025 ( 0.150 0.259 0.000) 0.299 20.138 ( -0.000 -0.000 0.000) 0.000======================= Grid point 343 (38/222) =======================q-point: ( 0.00 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.740 ( 0.000 0.000 37.787) 37.787 0.740 ( 0.000 -0.000 37.787) 37.787 1.548 ( 0.000 -0.000 79.502) 79.502 4.074 ( 0.000 0.000 -3.544) 3.544 4.074 ( -0.000 0.000 -3.544) 3.544 9.699 ( 0.000 0.000 -12.724) 12.724 16.185 ( 0.000 -0.000 0.391) 0.391 16.185 ( 0.000 -0.000 0.391) 0.391 16.444 ( 0.000 0.000 -0.981) 0.981 16.444 ( 0.000 0.000 -0.981) 0.981 20.343 ( 0.000 0.000 3.449) 3.449 21.097 ( 0.000 -0.000 -0.778) 0.778======================= Grid point 344 (39/222) =======================q-point: ( 0.06 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.093 ( 25.078 14.479 25.605) 38.655 1.285 ( 19.887 11.482 41.757) 47.655 1.977 ( 46.557 26.880 44.920) 70.057 4.145 ( 5.954 3.438 -3.384) 7.663 4.328 ( 20.923 12.080 -3.870) 24.468 9.630 ( -5.776 -3.335 -12.394) 14.074 15.930 ( -9.253 -5.342 21.601) 24.100 16.200 ( 1.378 0.796 0.517) 1.673 16.505 ( 5.053 2.917 -1.069) 5.932 16.623 ( 14.606 8.433 -0.933) 16.892 20.321 ( -1.933 -1.116 3.440) 4.101 21.122 ( 0.835 0.482 -6.586) 6.656======================= Grid point 345 (40/222) =======================q-point: ( 0.11 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.739 ( 28.698 16.569 16.201) 36.886 1.804 ( 25.736 14.859 27.899) 40.761 3.247 ( 57.105 32.969 23.901) 70.137 4.342 ( 10.636 6.141 -3.051) 12.655 4.966 ( 31.863 18.396 -4.483) 37.064 9.443 ( -9.917 -5.725 -11.321) 16.102 15.854 ( 1.179 0.681 19.737) 19.784 16.251 ( 3.015 1.741 0.854) 3.585 16.665 ( 8.366 4.830 -1.280) 9.744 17.086 ( 24.098 13.913 -1.546) 27.869 20.256 ( -3.584 -2.069 3.473) 5.403 21.124 ( -0.556 -0.321 -7.276) 7.305======================= Grid point 346 (41/222) =======================q-point: ( 0.17 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.387 ( 26.414 15.250 11.930) 32.750 2.439 ( 28.059 16.200 15.165) 35.773 4.556 ( 54.565 31.503 17.523) 65.397 4.623 ( 13.111 7.570 -2.776) 15.392 5.732 ( 32.544 18.789 -5.363) 37.959 9.190 ( -11.216 -6.475 -9.176) 15.872 15.940 ( 5.786 3.340 16.060) 17.394 16.336 ( 4.149 2.395 1.317) 4.969 16.881 ( 9.887 5.708 -1.519) 11.517 17.686 ( 26.060 15.046 -2.715) 30.214 20.158 ( -4.661 -2.691 3.699) 6.531 21.097 ( -1.883 -1.087 -5.967) 6.351======================= Grid point 347 (42/222) =======================q-point: ( 0.22 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.952 ( 21.893 12.640 9.727) 27.087 3.089 ( 27.454 15.851 7.469) 32.569 4.933 ( 13.108 7.568 -2.626) 15.362 5.767 ( 49.081 28.337 13.982) 58.373 6.429 ( 26.257 15.159 -7.482) 31.228 8.952 ( -8.395 -4.847 -5.222) 11.010 16.111 ( 8.716 5.032 13.002) 16.442 16.439 ( 4.558 2.631 1.815) 5.567 17.114 ( 9.843 5.683 -1.721) 11.495 18.245 ( 20.962 12.102 -4.500) 24.619 20.046 ( -4.784 -2.762 4.280) 6.989 21.033 ( -3.678 -2.124 -4.376) 6.098======================= Grid point 348 (43/222) =======================q-point: ( 0.28 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.400 ( 16.538 9.548 8.467) 20.889 3.710 ( 25.698 14.837 1.897) 29.734 5.217 ( 11.019 6.362 -2.545) 12.976 6.803 ( 33.653 19.430 4.275) 39.094 6.935 ( 22.340 12.898 -4.287) 26.149 8.843 ( -0.172 -0.100 1.122) 1.140 16.339 ( 10.746 6.204 10.061) 15.975 16.544 ( 4.400 2.541 2.262) 5.562 17.330 ( 8.602 4.966 -1.863) 10.106 18.628 ( 11.547 6.667 -6.686) 14.916 19.945 ( -3.701 -2.137 5.075) 6.635 20.922 ( -5.848 -3.377 -3.008) 7.392======================= Grid point 349 (44/222) =======================q-point: ( 0.33 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.724 ( 11.350 6.553 7.729) 15.216 4.279 ( 23.072 13.320 -2.442) 26.752 5.437 ( 7.714 4.454 -2.475) 9.245 7.038 ( 0.235 0.136 -16.566) 16.568 7.747 ( 34.344 19.828 11.129) 41.189 8.950 ( 8.577 4.952 7.027) 12.144 16.603 ( 11.648 6.725 7.116) 15.217 16.641 ( 3.843 2.219 2.602) 5.144 17.509 ( 6.644 3.836 -1.949) 7.916 18.785 ( 2.381 1.375 -8.254) 8.700 19.876 ( -2.375 -1.371 5.183) 5.864 20.763 ( -7.702 -4.447 -1.952) 9.105======================= Grid point 350 (45/222) =======================q-point: ( 0.39 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.935 ( 6.903 3.985 7.317) 10.820 4.774 ( 19.092 11.023 -5.677) 22.765 5.576 ( 4.309 2.488 -2.389) 5.520 6.949 ( -6.582 -3.800 -18.081) 19.613 8.448 ( 25.555 14.754 10.618) 31.361 9.178 ( 9.590 5.537 9.633) 14.677 16.720 ( 2.919 1.685 2.816) 4.392 16.868 ( 10.720 6.189 4.378) 13.129 17.638 ( 4.411 2.546 -1.996) 5.470 18.774 ( -2.473 -1.428 -8.539) 9.004 19.826 ( -1.985 -1.146 4.073) 4.674 20.576 ( -7.947 -4.588 -1.057) 9.238======================= Grid point 351 (46/222) =======================q-point: ( 0.44 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.052 ( 3.234 1.867 7.108) 8.030 5.146 ( 12.109 6.991 -7.656) 15.941 5.644 ( 1.716 0.990 -2.299) 3.035 6.785 ( -6.398 -3.694 -18.257) 19.695 8.923 ( 14.755 8.519 10.182) 19.848 9.351 ( 4.741 2.737 10.600) 11.930 16.774 ( 1.603 0.926 2.923) 3.460 17.080 ( 6.894 3.981 2.292) 8.285 17.714 ( 2.173 1.254 -2.019) 3.220 18.705 ( -2.761 -1.594 -8.167) 8.767 19.785 ( -1.422 -0.821 2.568) 3.048 20.415 ( -5.301 -3.061 -0.215) 6.125======================= Grid point 352 (47/222) =======================q-point: (-0.50 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.089 ( 0.000 0.000 7.044) 7.044 5.296 ( 0.000 0.000 -8.275) 8.275 5.663 ( 0.000 0.000 -2.259) 2.259 6.701 ( 0.000 0.000 -18.296) 18.296 9.104 ( 0.000 0.000 9.862) 9.862 9.401 ( 0.000 0.000 11.024) 11.024 16.793 ( 0.000 0.000 2.952) 2.952 17.164 ( 0.000 0.000 1.475) 1.475 17.739 ( 0.000 0.000 -2.025) 2.025 18.669 ( 0.000 0.000 -7.914) 7.914 19.767 ( 0.000 0.000 1.838) 1.838 20.350 ( 0.000 0.000 0.205) 0.205======================= Grid point 363 (48/222) =======================q-point: ( 0.06 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.594 ( 18.033 31.235 17.631) 40.146 1.643 ( 13.764 23.840 32.317) 42.452 2.876 ( 32.022 55.464 27.174) 69.571 4.311 ( 6.694 11.594 -3.827) 13.924 4.742 ( 16.343 28.306 -3.637) 32.887 9.502 ( -5.231 -9.060 -11.693) 15.690 15.848 ( -0.517 -0.896 20.448) 20.474 16.266 ( 2.725 4.720 0.660) 5.490 16.587 ( 3.927 6.803 -0.591) 7.877 16.946 ( 12.543 21.725 -1.608) 25.137 20.277 ( -1.841 -3.189 3.452) 5.047 21.124 ( -0.322 -0.558 -7.362) 7.390======================= Grid point 364 (49/222) =======================q-point: ( 0.11 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.197 ( 20.538 24.308 17.598) 36.364 2.254 ( 19.808 30.878 13.364) 39.044 4.057 ( 42.924 44.677 19.698) 65.012 4.581 ( 7.838 16.478 -3.202) 18.527 5.408 ( 26.954 24.944 -4.465) 36.995 9.282 ( -8.438 -9.843 -10.110) 16.441 15.893 ( 3.528 3.559 16.740) 17.474 16.368 ( 1.047 8.873 1.026) 8.993 16.779 ( 9.000 7.408 -0.882) 11.690 17.455 ( 19.639 21.084 -2.367) 28.911 20.195 ( -3.312 -3.859 3.579) 6.218 21.098 ( -0.923 -2.384 -6.389) 6.881======================= Grid point 365 (50/222) =======================q-point: ( 0.17 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.809 ( 21.330 22.929 8.656) 32.491 2.882 ( 17.312 29.041 10.979) 35.547 4.877 ( 9.046 17.087 -2.306) 19.471 5.257 ( 44.022 36.436 15.184) 59.127 6.119 ( 27.395 19.105 -6.183) 33.966 9.034 ( -8.410 -8.542 -7.148) 13.957 16.030 ( 6.586 5.727 13.584) 16.146 16.482 ( 0.187 11.389 1.618) 11.505 17.026 ( 9.260 9.135 -1.277) 13.070 18.006 ( 20.849 15.689 -3.706) 26.354 20.089 ( -4.069 -4.143 3.972) 7.036 21.042 ( -1.687 -4.377 -4.884) 6.772======================= Grid point 366 (51/222) =======================q-point: ( 0.22 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.355 ( 12.315 25.209 6.120) 28.716 3.466 ( 20.828 22.036 5.950) 30.900 5.187 ( 6.737 16.974 -2.485) 18.430 6.345 ( 42.048 28.211 12.658) 52.193 6.701 ( 20.446 11.481 -9.246) 25.206 8.853 ( -3.552 -4.625 -1.979) 6.158 16.231 ( 8.921 7.020 10.500) 15.463 16.601 ( -0.670 12.933 2.335) 13.160 17.272 ( 7.392 10.253 -1.573) 12.738 18.456 ( 15.922 8.338 -5.625) 18.833 19.978 ( -3.672 -4.009 4.683) 7.175 20.948 ( -2.999 -6.165 -3.463) 7.680======================= Grid point 367 (52/222) =======================q-point: ( 0.28 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.751 ( 4.823 24.025 6.440) 25.337 4.041 ( 21.475 17.912 0.018) 27.964 5.445 ( 3.665 15.749 -2.431) 16.352 6.988 ( 7.409 3.031 -14.290) 16.379 7.317 ( 37.178 20.446 11.345) 43.920 8.851 ( 5.715 0.878 4.628) 7.406 16.475 ( 10.260 7.490 6.963) 14.487 16.717 ( -1.567 14.006 3.356) 14.488 17.483 ( 4.764 10.225 -1.805) 11.424 18.713 ( 7.633 1.830 -7.508) 10.862 19.887 ( -2.142 -3.737 5.245) 6.787 20.812 ( -4.765 -7.279 -2.343) 9.010======================= Grid point 368 (53/222) =======================q-point: ( 0.33 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.017 ( -0.435 21.528 6.339) 22.446 4.566 ( 19.318 15.021 -4.075) 24.808 5.627 ( -0.025 14.078 -2.413) 14.284 7.001 ( -3.441 -3.563 -17.545) 18.231 8.095 ( 31.023 14.342 11.070) 35.926 9.034 ( 11.197 2.969 8.766) 14.527 16.717 ( 7.515 7.295 1.932) 10.650 16.839 ( 0.088 14.419 5.787) 15.537 17.641 ( 2.103 9.167 -2.047) 9.625 18.778 ( 0.544 -1.748 -8.282) 8.482 19.825 ( -0.838 -3.731 4.758) 6.104 20.641 ( -6.116 -7.238 -1.461) 9.587======================= Grid point 369 (54/222) =======================q-point: ( 0.39 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.177 ( -4.503 19.187 6.236) 20.672 5.004 ( 14.673 11.674 -6.792) 19.943 5.731 ( -3.294 12.520 -2.432) 13.172 6.856 ( -6.661 -5.217 -18.039) 19.925 8.675 ( 22.353 7.564 10.589) 25.865 9.242 ( 9.287 0.577 10.301) 13.881 16.847 ( -1.559 10.100 0.489) 10.232 17.028 ( 5.499 10.150 4.937) 12.555 17.741 ( -0.190 7.431 -2.374) 7.804 18.732 ( -2.410 -2.402 -7.901) 8.603 19.779 ( -0.275 -3.479 3.359) 4.843 20.469 ( -5.550 -5.657 -0.642) 7.951======================= Grid point 370 (55/222) =======================q-point: ( 0.44 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.252 ( -7.835 17.183 6.184) 19.872 5.280 ( 5.314 6.256 -8.063) 11.506 5.772 ( -5.494 11.302 -2.515) 12.816 6.714 ( -3.275 -3.219 -18.018) 18.594 9.008 ( 10.563 -0.213 10.156) 14.655 9.348 ( 4.265 -3.048 10.989) 12.176 16.894 ( -4.670 10.346 0.993) 11.395 17.179 ( 1.305 6.227 3.041) 7.052 17.787 ( -2.021 5.635 -2.714) 6.573 18.675 ( -1.363 -1.177 -7.248) 7.469 19.749 ( 0.591 -2.616 2.119) 3.418 20.356 ( -2.025 -2.697 0.017) 3.372======================= Grid point 382 (56/222) =======================q-point: ( 0.11 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.724 ( 15.874 27.495 10.138) 33.328 2.916 ( 18.979 32.872 9.689) 39.175 4.876 ( 14.372 24.893 2.904) 28.890 5.066 ( 23.963 41.505 10.841) 49.137 5.951 ( 16.139 27.953 -5.509) 32.744 9.066 ( -6.351 -11.000 -7.777) 14.893 16.001 ( 4.097 7.096 13.600) 15.878 16.566 ( 5.747 9.954 1.072) 11.544 16.981 ( 7.175 12.428 -0.545) 14.361 17.892 ( 12.382 21.446 -3.513) 25.011 20.103 ( -2.958 -5.124 3.865) 7.067 21.029 ( -2.507 -4.341 -4.980) 7.066======================= Grid point 383 (57/222) =======================q-point: ( 0.17 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.286 ( 18.091 24.379 3.698) 30.582 3.534 ( 12.891 33.410 8.153) 36.727 5.266 ( 8.048 20.513 -1.950) 22.121 5.998 ( 32.516 36.578 13.976) 50.898 6.489 ( 18.002 17.138 -8.254) 26.190 8.866 ( -4.835 -7.540 -3.724) 9.700 16.174 ( 6.574 8.546 10.588) 15.112 16.757 ( 1.737 14.876 1.506) 15.052 17.257 ( 8.515 13.617 -0.667) 16.074 18.289 ( 13.068 11.938 -5.010) 18.395 19.994 ( -3.476 -5.199 4.392) 7.642 20.926 ( -2.791 -6.849 -3.613) 8.231======================= Grid point 384 (58/222) =======================q-point: ( 0.22 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.832 ( 17.115 21.978 -1.720) 27.909 4.032 ( 6.515 32.172 7.637) 33.702 5.583 ( 3.789 21.439 -2.032) 21.866 6.852 ( 16.821 12.625 -5.872) 21.836 6.918 ( 28.502 19.146 5.930) 34.844 8.780 ( 1.444 -2.388 2.256) 3.589 16.397 ( 8.398 9.393 7.266) 14.544 16.926 ( -1.506 18.333 2.306) 18.538 17.527 ( 5.484 14.899 -1.039) 15.910 18.571 ( 10.293 3.037 -6.633) 12.616 19.884 ( -2.868 -5.315 5.009) 7.847 20.796 ( -3.185 -8.583 -2.539) 9.500======================= Grid point 385 (59/222) =======================q-point: ( 0.28 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.282 ( 5.214 25.266 -1.911) 25.869 4.451 ( 10.656 24.403 3.327) 26.835 5.824 ( -0.835 21.101 -2.196) 21.231 6.991 ( 1.199 -2.318 -16.476) 16.681 7.690 ( 31.574 16.236 11.934) 37.456 8.871 ( 8.974 0.761 7.563) 11.760 16.648 ( 9.013 9.618 3.398) 13.612 17.074 ( -3.948 20.490 3.498) 21.158 17.736 ( 1.238 14.586 -1.673) 14.734 18.710 ( 5.159 -1.907 -7.557) 9.347 19.791 ( -1.223 -5.727 5.143) 7.794 20.644 ( -3.903 -8.917 -1.749) 9.890======================= Grid point 386 (60/222) =======================q-point: ( 0.33 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.531 ( -5.948 27.611 2.063) 28.320 4.888 ( 13.919 17.183 -3.865) 22.448 5.978 ( -5.140 19.891 -2.604) 20.709 6.905 ( -5.009 -5.717 -17.435) 19.019 8.320 ( 26.243 7.996 11.376) 29.699 9.057 ( 10.988 -0.959 10.018) 14.900 16.889 ( 7.004 9.388 -1.025) 11.757 17.204 ( -5.163 21.296 5.400) 22.568 17.863 ( -2.144 12.126 -2.817) 12.633 18.730 ( 0.312 -2.512 -6.948) 7.395 19.727 ( 0.518 -5.863 4.278) 7.276 20.487 ( -4.183 -7.636 -1.076) 8.773======================= Grid point 387 (61/222) =======================q-point: ( 0.39 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.654 ( -10.891 26.484 3.127) 28.806 5.246 ( 8.824 12.583 -6.734) 16.779 6.051 ( -8.262 18.075 -3.420) 20.166 6.748 ( -5.355 -5.029 -16.925) 18.450 8.752 ( 17.884 0.095 10.915) 20.952 9.197 ( 7.924 -5.053 10.992) 14.462 17.058 ( 0.919 9.606 -4.580) 10.682 17.323 ( -5.242 19.547 7.268) 21.503 17.912 ( -3.784 8.510 -4.502) 10.344 18.694 ( -1.826 -0.722 -5.230) 5.586 19.691 ( 1.667 -5.122 2.888) 6.112 20.359 ( -2.659 -5.019 -0.441) 5.697======================= Grid point 388 (62/222) =======================q-point: ( 0.44 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.692 ( -14.328 24.817 3.358) 28.852 5.399 ( -3.263 5.651 -7.390) 9.858 6.066 ( -9.601 16.629 -4.158) 19.647 6.666 ( 0.569 -0.986 -16.397) 16.437 8.917 ( 4.905 -8.496 10.609) 14.450 9.235 ( 4.511 -7.812 11.400) 14.538 17.114 ( -5.071 8.783 -5.415) 11.497 17.383 ( -9.122 15.800 7.650) 19.783 17.918 ( -3.822 6.621 -5.548) 9.446 18.671 ( -0.729 1.263 -4.236) 4.480 19.680 ( 2.490 -4.312 2.189) 5.439 20.308 ( 1.176 -2.037 -0.128) 2.356======================= Grid point 402 (63/222) =======================q-point: ( 0.17 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.783 ( 14.230 24.647 -1.166) 28.483 4.169 ( 16.504 28.585 6.348) 33.612 5.672 ( 11.043 19.127 -1.426) 22.132 6.720 ( 20.062 34.748 13.260) 42.258 6.785 ( 6.646 11.511 -11.953) 17.875 8.755 ( -1.699 -2.942 1.249) 3.620 16.371 ( 6.270 10.860 7.404) 14.563 17.050 ( 7.912 13.703 1.236) 15.871 17.561 ( 9.194 15.924 -0.084) 18.388 18.480 ( 4.093 7.090 -6.374) 10.375 19.882 ( -3.346 -5.795 4.874) 8.278 20.776 ( -4.524 -7.836 -2.589) 9.412======================= Grid point 403 (64/222) =======================q-point: ( 0.22 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.271 ( 14.673 21.573 -5.670) 26.699 4.668 ( 6.968 29.477 5.609) 30.804 6.019 ( 5.031 21.143 -1.310) 21.773 6.930 ( 3.148 -0.071 -15.660) 15.974 7.390 ( 23.077 22.741 12.749) 34.817 8.761 ( 3.712 0.460 6.465) 7.469 16.606 ( 7.714 11.241 3.824) 14.159 17.301 ( 2.548 18.037 1.275) 18.260 17.863 ( 4.697 17.995 -0.079) 18.598 18.586 ( 5.130 -1.271 -7.204) 8.935 19.764 ( -2.883 -6.420 5.218) 8.761 20.617 ( -3.868 -8.779 -1.914) 9.782======================= Grid point 404 (65/222) =======================q-point: ( 0.28 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.716 ( 11.963 19.443 -9.481) 24.719 5.017 ( 0.131 28.848 5.638) 29.394 6.264 ( -1.981 21.707 -2.148) 21.903 6.906 ( -1.650 -5.898 -16.861) 17.939 7.972 ( 23.194 11.844 12.348) 28.822 8.871 ( 8.146 -0.945 9.723) 12.720 16.858 ( 7.869 11.094 -0.111) 13.602 17.503 ( -1.884 20.970 1.724) 21.124 18.056 ( -3.139 16.581 -1.665) 16.958 18.652 ( 5.412 -3.211 -6.010) 8.701 19.660 ( -0.975 -7.130 5.062) 8.798 20.468 ( -3.233 -8.257 -1.445) 8.984======================= Grid point 405 (66/222) =======================q-point: ( 0.33 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.041 ( 0.583 21.163 -8.718) 22.895 5.293 ( 2.064 23.574 2.578) 23.804 6.380 ( -7.637 17.649 -5.489) 19.999 6.792 ( -4.360 -3.865 -14.226) 15.373 8.423 ( 19.754 2.470 11.973) 23.231 8.991 ( 8.578 -5.538 11.139) 15.111 17.089 ( 5.593 10.338 -4.051) 12.432 17.661 ( -5.155 22.669 2.954) 23.435 18.092 ( -7.116 9.556 -4.989) 12.917 18.708 ( 1.620 1.537 -2.454) 3.318 19.594 ( 1.781 -7.140 4.044) 8.397 20.344 ( -2.267 -6.430 -0.999) 6.890======================= Grid point 406 (67/222) =======================q-point: ( 0.39 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.173 ( -9.946 22.901 -4.699) 25.406 5.528 ( -0.555 16.139 -2.052) 16.278 6.365 ( -7.326 8.338 -11.820) 16.214 6.716 ( -5.222 5.764 -8.554) 11.562 8.689 ( 11.808 -5.822 11.614) 17.556 9.046 ( 6.604 -9.553 11.778) 16.541 17.237 ( -0.179 8.404 -6.915) 10.884 17.776 ( -9.296 24.068 5.987) 26.486 18.036 ( -5.011 2.821 -9.004) 10.684 18.735 ( -2.417 5.348 0.465) 5.887 19.573 ( 3.417 -6.597 2.831) 7.950 20.269 ( -0.025 -3.970 -0.628) 4.019======================= Grid point 421 (68/222) =======================q-point: ( 0.22 0.22 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.699 ( 11.957 20.709 -9.296) 25.656 5.188 ( 12.565 21.764 4.117) 25.466 6.412 ( 9.976 17.279 -0.704) 19.964 6.873 ( -2.976 -5.155 -17.379) 18.370 7.817 ( 11.312 19.593 12.782) 25.985 8.789 ( 1.151 1.994 9.571) 9.844 16.845 ( 7.059 12.226 0.091) 14.117 17.630 ( 8.236 14.266 -0.634) 16.485 18.223 ( 9.369 16.228 1.125) 18.773 18.539 ( -1.355 -2.347 -6.909) 7.421 19.631 ( -3.775 -6.539 5.370) 9.266 20.451 ( -4.329 -7.498 -1.617) 8.807======================= Grid point 422 (69/222) =======================q-point: ( 0.28 0.22 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.096 ( 10.523 18.301 -12.504) 24.535 5.545 ( 3.075 22.698 3.616) 23.189 6.646 ( -6.381 9.961 -8.847) 14.772 6.790 ( 3.743 0.220 -9.634) 10.338 8.175 ( 13.151 8.488 12.837) 20.243 8.827 ( 3.675 -3.383 11.408) 12.453 17.091 ( 6.848 11.821 -3.737) 14.163 17.869 ( 2.658 13.750 -3.934) 14.547 18.367 ( -10.085 12.437 -1.802) 16.113 18.625 ( 11.305 2.847 -0.346) 11.663 19.512 ( -1.507 -7.318 5.206) 9.107 20.319 ( -2.711 -6.436 -1.460) 7.135======================= Grid point 423 (70/222) =======================q-point: ( 0.33 0.22 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.408 ( 3.960 16.487 -14.449) 22.277 5.775 ( -2.038 22.162 3.863) 22.588 6.485 ( -7.685 -6.500 -17.393) 20.095 6.928 ( -2.686 15.936 -1.670) 16.247 8.436 ( 11.756 -0.657 12.838) 17.420 8.840 ( 4.987 -9.113 12.331) 16.124 17.304 ( 3.645 10.901 -7.145) 13.534 17.991 ( 0.432 4.933 -9.931) 11.097 18.295 ( -12.122 15.181 2.448) 19.581 18.820 ( 2.712 8.892 3.158) 9.818 19.440 ( 2.315 -8.190 4.159) 9.473 20.230 ( -0.813 -4.850 -1.287) 5.083======================= Grid point 424 (71/222) =======================q-point: ( 0.39 0.22 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.530 ( -7.566 13.105 -14.167) 20.729 5.894 ( -10.391 17.998 4.471) 21.257 6.354 ( 2.754 -4.770 -19.405) 20.171 6.985 ( -9.105 15.770 -1.269) 18.254 8.544 ( 4.440 -7.690 12.795) 15.574 8.832 ( 6.366 -11.025 12.639) 17.939 17.400 ( -4.375 7.578 -8.777) 12.394 18.008 ( 1.898 -3.287 -13.458) 13.983 18.269 ( -12.952 22.433 6.058) 26.602 18.888 ( -4.818 8.345 4.586) 10.672 19.422 ( 4.849 -8.399 3.254) 10.229 20.198 ( 1.787 -3.095 -1.184) 3.765======================= Grid point 441 (72/222) =======================q-point: ( 0.28 0.28 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.449 ( 9.475 16.411 -15.035) 24.190 5.917 ( 8.107 14.042 1.468) 16.281 6.526 ( -6.213 -10.761 -16.508) 20.662 7.040 ( 7.678 13.298 -0.818) 15.377 8.322 ( 3.594 6.226 13.378) 15.187 8.740 ( -2.910 -5.040 12.781) 14.044 17.328 ( 6.577 11.392 -7.236) 15.013 18.003 ( -0.222 -0.384 -12.616) 12.624 18.535 ( 3.995 6.919 3.906) 8.893 18.808 ( 6.852 11.867 3.145) 14.059 19.371 ( -3.761 -6.514 5.350) 9.230 20.210 ( -2.470 -4.279 -1.643) 5.207======================= Grid point 442 (73/222) =======================q-point: ( 0.33 0.28 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.726 ( 1.932 15.070 -16.743) 22.609 6.126 ( 2.939 10.334 -1.846) 10.901 6.302 ( -6.981 -8.921 -13.152) 17.358 7.232 ( -1.137 12.110 -1.348) 12.237 8.424 ( 3.887 0.326 13.923) 14.459 8.643 ( 1.424 -9.734 13.606) 16.790 17.526 ( 1.649 11.007 -10.039) 14.989 17.928 ( -0.738 -7.592 -13.927) 15.879 18.656 ( -5.760 17.542 5.328) 19.217 19.003 ( 2.714 7.689 5.008) 9.569 19.259 ( 1.067 -9.894 4.621) 10.972 20.150 ( -0.122 -2.991 -1.801) 3.494======================= Grid point 460 (74/222) =======================q-point: ( 0.33 0.33 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 320Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.013 ( -6.576 -11.390 -18.476) 22.679 6.013 ( 6.576 11.390 -18.476) 22.679 6.297 ( -0.000 -0.000 4.046) 4.046 7.363 ( -0.000 -0.000 -1.917) 1.917 8.480 ( -2.828 -4.899 14.448) 15.516 8.480 ( 2.828 4.899 14.448) 15.516 17.742 ( -5.135 -8.895 -12.450) 16.140 17.742 ( 5.135 8.895 -12.450) 16.140 18.908 ( -0.000 -0.000 4.378) 4.378 19.087 ( -0.456 -0.789 5.509) 5.584 19.087 ( 0.456 0.789 5.509) 5.584 20.118 ( -0.000 -0.000 -2.109) 2.109======================= Grid point 686 (75/222) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 222Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.448 ( 0.000 0.000 35.417) 35.417 1.448 ( 0.000 -0.000 35.417) 35.417 3.054 ( 0.000 -0.000 76.252) 76.252 3.969 ( 0.000 0.000 -7.405) 7.405 3.969 ( -0.000 0.000 -7.405) 7.405 9.335 ( 0.000 0.000 -24.927) 24.927 16.196 ( -0.000 0.000 0.826) 0.826 16.196 ( 0.000 0.000 0.826) 0.826 16.417 ( 0.000 0.000 -1.784) 1.784 16.417 ( 0.000 0.000 -1.784) 1.784 20.437 ( 0.000 -0.000 6.059) 6.059 21.072 ( -0.000 0.000 -1.782) 1.782======================= Grid point 687 (76/222) =======================q-point: ( 0.06 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.658 ( 16.610 9.590 30.993) 36.448 1.952 ( 30.936 17.861 29.779) 46.507 3.161 ( 14.122 8.154 69.957) 71.832 4.044 ( 6.303 3.639 -7.109) 10.174 4.221 ( 20.600 11.893 -7.322) 24.888 9.275 ( -4.975 -2.873 -24.324) 24.993 16.193 ( 0.381 0.220 7.975) 7.987 16.215 ( 1.676 0.968 1.073) 2.213 16.476 ( 4.843 2.796 -1.969) 5.929 16.594 ( 14.349 8.285 -1.989) 16.688 20.414 ( -1.979 -1.143 5.981) 6.402 21.031 ( -2.609 -1.506 -3.397) 4.540======================= Grid point 688 (77/222) =======================q-point: ( 0.11 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.142 ( 23.430 13.527 24.116) 36.243 2.505 ( 17.643 10.186 38.664) 43.702 3.879 ( 44.196 25.517 41.766) 65.945 4.251 ( 11.049 6.379 -6.466) 14.304 4.847 ( 31.173 17.998 -7.718) 36.814 9.118 ( -8.080 -4.665 -22.323) 24.194 16.227 ( 2.509 1.449 16.933) 17.179 16.276 ( 3.511 2.027 1.707) 4.399 16.630 ( 8.067 4.658 -2.397) 9.619 17.043 ( 23.097 13.335 -2.921) 26.829 20.348 ( -3.524 -2.034 5.891) 7.159 20.983 ( -1.377 -0.795 -6.546) 6.737======================= Grid point 689 (78/222) =======================q-point: ( 0.17 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.697 ( 23.485 13.559 19.281) 33.274 2.910 ( 18.193 10.504 31.905) 38.200 4.540 ( 13.391 7.731 -5.879) 16.542 5.000 ( 49.390 28.515 27.575) 63.347 5.589 ( 31.006 17.901 -9.144) 36.952 8.925 ( -7.736 -4.466 -18.264) 20.332 16.309 ( 4.558 2.631 20.281) 20.953 16.374 ( 4.736 2.734 2.553) 6.036 16.838 ( 9.600 5.543 -2.879) 11.453 17.611 ( 24.386 14.079 -4.910) 28.583 20.256 ( -4.287 -2.475 6.108) 7.862 20.959 ( -1.007 -0.581 -7.539) 7.628======================= Grid point 690 (79/222) =======================q-point: ( 0.22 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.210 ( 20.179 11.651 16.275) 28.422 3.355 ( 19.697 11.372 20.283) 30.474 4.855 ( 13.258 7.655 -5.508) 16.270 6.095 ( 40.131 23.170 12.632) 48.030 6.252 ( 28.594 16.509 -4.148) 33.277 8.796 ( -2.408 -1.390 -11.048) 11.393 16.437 ( 6.384 3.686 19.556) 20.899 16.490 ( 5.130 2.962 3.453) 6.857 17.065 ( 9.620 5.554 -3.300) 11.588 18.124 ( 18.713 10.804 -7.806) 22.975 20.156 ( -4.073 -2.352 6.805) 8.272 20.923 ( -2.334 -1.348 -6.572) 7.104======================= Grid point 691 (80/222) =======================q-point: ( 0.28 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.626 ( 15.507 8.953 14.417) 22.988 3.814 ( 19.567 11.297 9.860) 24.652 5.142 ( 11.115 6.417 -5.293) 13.883 6.563 ( 8.936 5.159 -19.957) 22.467 7.166 ( 40.415 23.334 18.811) 50.316 8.847 ( 6.934 4.003 -1.292) 8.110 16.604 ( 7.808 4.508 16.562) 18.857 16.608 ( 4.873 2.813 4.261) 7.058 17.277 ( 8.453 4.881 -3.613) 10.408 18.454 ( 9.481 5.474 -10.870) 15.427 20.071 ( -3.266 -1.886 7.497) 8.392 20.843 ( -4.643 -2.680 -5.023) 7.347======================= Grid point 692 (81/222) =======================q-point: ( 0.33 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.931 ( 10.747 6.205 13.289) 18.182 4.257 ( 18.271 10.549 1.262) 21.136 5.364 ( 7.813 4.511 -5.130) 10.378 6.626 ( -2.353 -1.359 -24.928) 25.076 8.031 ( 33.559 19.375 17.303) 42.438 9.090 ( 12.755 7.364 6.351) 16.039 16.714 ( 4.170 2.408 4.875) 6.852 16.795 ( 8.516 4.917 12.447) 15.863 17.453 ( 6.557 3.786 -3.814) 8.478 18.576 ( 1.485 0.857 -12.827) 12.941 19.999 ( -3.046 -1.758 7.164) 7.981 20.708 ( -6.726 -3.883 -3.606) 8.563======================= Grid point 693 (82/222) =======================q-point: ( 0.39 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.132 ( 6.571 3.794 12.631) 14.735 4.656 ( 15.686 9.056 -5.394) 18.898 5.505 ( 4.428 2.556 -4.950) 7.116 6.505 ( -7.062 -4.077 -26.398) 27.629 8.716 ( 24.954 14.407 16.116) 33.015 9.383 ( 11.374 6.567 10.340) 16.715 16.799 ( 3.101 1.791 5.260) 6.363 16.990 ( 7.925 4.576 8.170) 12.268 17.580 ( 4.366 2.521 -3.927) 6.390 18.556 ( -2.416 -1.395 -13.369) 13.657 19.924 ( -3.369 -1.945 5.747) 6.940 20.543 ( -7.072 -4.083 -2.410) 8.514======================= Grid point 694 (83/222) =======================q-point: ( 0.44 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.243 ( 3.083 1.780 12.282) 12.787 4.967 ( 10.371 5.988 -9.725) 15.427 5.576 ( 1.808 1.044 -4.772) 5.209 6.337 ( -6.448 -3.723 -26.534) 27.559 9.177 ( 14.250 8.227 15.214) 22.410 9.586 ( 5.629 3.250 12.375) 13.978 16.855 ( 1.676 0.968 5.447) 5.781 17.147 ( 5.138 2.966 4.780) 7.619 17.656 ( 2.154 1.244 -3.979) 4.693 18.493 ( -2.443 -1.410 -13.171) 13.470 19.851 ( -2.556 -1.476 4.205) 5.137 20.401 ( -4.626 -2.671 -1.433) 5.530======================= Grid point 695 (84/222) =======================q-point: (-0.50 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 464Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.278 ( 0.000 0.000 12.169) 12.169 5.097 ( 0.000 0.000 -11.213) 11.213 5.596 ( 0.000 0.000 -4.693) 4.693 6.252 ( 0.000 0.000 -26.511) 26.511 9.351 ( 0.000 0.000 14.729) 14.729 9.647 ( 0.000 0.000 13.171) 13.171 16.875 ( 0.000 0.000 5.500) 5.500 17.210 ( 0.000 0.000 3.439) 3.439 17.681 ( 0.000 0.000 -3.994) 3.994 18.462 ( 0.000 0.000 -12.974) 12.974 19.819 ( 0.000 0.000 3.537) 3.537 20.345 ( 0.000 0.000 -1.013) 1.013======================= Grid point 706 (85/222) =======================q-point: ( 0.06 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.025 ( 14.262 24.702 25.473) 38.242 2.377 ( 11.127 19.272 36.985) 43.163 3.610 ( 21.727 37.633 48.809) 65.350 4.210 ( 6.907 11.963 -6.515) 15.273 4.636 ( 16.166 28.000 -7.326) 33.151 9.166 ( -4.357 -7.546 -23.025) 24.619 16.198 ( 0.759 1.314 14.293) 14.374 16.285 ( 2.878 4.984 1.329) 5.907 16.571 ( 4.040 6.998 -1.061) 8.150 16.902 ( 12.075 20.915 -2.912) 24.326 20.369 ( -1.837 -3.181 5.896) 6.947 20.991 ( -1.140 -1.974 -5.772) 6.206======================= Grid point 707 (86/222) =======================q-point: ( 0.11 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.572 ( 16.370 27.362 20.334) 37.817 2.749 ( 14.177 14.152 34.921) 40.258 4.458 ( 14.892 18.959 0.220) 24.110 4.591 ( 31.123 37.237 25.385) 54.769 5.284 ( 25.590 24.308 -8.325) 36.264 8.991 ( -6.338 -7.467 -20.033) 22.298 16.252 ( 3.226 2.248 18.051) 18.474 16.400 ( 2.147 8.728 2.499) 9.329 16.756 ( 7.806 8.277 -1.408) 11.464 17.390 ( 18.836 19.766 -4.262) 27.634 20.290 ( -3.133 -3.678 5.959) 7.671 20.958 ( -0.668 -1.785 -7.332) 7.576======================= Grid point 708 (87/222) =======================q-point: ( 0.17 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.092 ( 14.379 21.481 18.833) 31.983 3.192 ( 16.446 20.156 22.129) 34.153 4.800 ( 8.637 17.394 -5.594) 20.210 5.646 ( 40.724 34.196 23.456) 58.120 5.952 ( 25.366 17.448 -10.338) 32.477 8.826 ( -4.300 -4.875 -14.468) 15.861 16.353 ( 5.156 3.023 17.672) 18.655 16.534 ( 1.445 11.451 4.361) 12.338 16.992 ( 8.216 9.924 -2.230) 13.075 17.906 ( 19.246 14.195 -6.513) 24.786 20.192 ( -3.558 -3.766 6.421) 8.251 20.923 ( -0.786 -3.146 -6.918) 7.640======================= Grid point 709 (88/222) =======================q-point: ( 0.22 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.532 ( 13.937 17.078 12.957) 25.569 3.673 ( 13.314 22.227 14.934) 29.905 5.113 ( 6.715 17.328 -5.223) 19.304 6.414 ( 15.873 9.476 -15.718) 24.265 6.704 ( 39.785 26.228 19.262) 51.398 8.782 ( 2.869 0.216 -5.720) 6.403 16.489 ( 6.499 3.456 14.295) 16.079 16.678 ( 0.747 13.303 6.483) 14.817 17.229 ( 6.625 10.833 -2.863) 13.017 18.309 ( 13.835 7.059 -9.377) 18.143 20.096 ( -3.007 -3.670 7.173) 8.600 20.858 ( -2.007 -5.036 -5.548) 7.757======================= Grid point 710 (89/222) =======================q-point: ( 0.28 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.908 ( 8.933 16.978 9.326) 21.331 4.106 ( 12.972 18.620 7.929) 24.038 5.373 ( 3.582 15.990 -5.073) 17.154 6.617 ( 2.951 0.316 -22.972) 23.163 7.615 ( 36.348 20.724 18.328) 45.679 8.937 ( 11.212 4.649 3.307) 12.580 16.641 ( 6.526 3.697 9.051) 11.755 16.828 ( 0.622 14.254 8.733) 16.728 17.433 ( 4.224 10.495 -3.360) 11.801 18.523 ( 6.042 1.410 -11.746) 13.284 20.014 ( -2.147 -3.871 7.428) 8.647 20.748 ( -3.902 -6.465 -4.130) 8.607======================= Grid point 711 (90/222) =======================q-point: ( 0.33 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.177 ( 2.349 16.937 9.453) 19.538 4.506 ( 13.533 14.559 -0.486) 19.883 5.555 ( -0.034 14.045 -5.084) 14.936 6.571 ( -4.764 -3.812 -25.630) 26.346 8.375 ( 30.048 14.385 16.914) 37.362 9.216 ( 13.756 4.757 8.835) 17.027 16.779 ( 4.303 4.457 4.443) 7.624 16.989 ( 1.688 13.645 9.517) 16.721 17.583 ( 1.802 8.846 -3.893) 9.831 18.570 ( -0.043 -0.982 -12.636) 12.674 19.938 ( -1.921 -4.331 6.540) 8.076 20.599 ( -5.313 -6.675 -2.935) 9.022======================= Grid point 712 (91/222) =======================q-point: ( 0.39 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.339 ( -2.533 15.809 9.846) 18.796 4.859 ( 11.256 11.276 -6.737) 17.298 5.657 ( -3.127 11.928 -5.287) 13.417 6.416 ( -7.089 -4.401 -25.881) 27.192 8.941 ( 21.550 7.673 15.878) 27.846 9.467 ( 10.400 1.498 11.636) 15.678 16.876 ( 1.126 5.290 2.628) 6.013 17.152 ( 1.754 11.826 7.749) 14.246 17.673 ( -0.080 6.095 -4.635) 7.657 18.532 ( -2.689 -0.496 -12.232) 12.534 19.862 ( -1.703 -4.109 5.002) 6.693 20.445 ( -4.751 -5.281 -1.915) 7.357======================= Grid point 713 (92/222) =======================q-point: ( 0.44 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.414 ( -6.154 14.263 9.985) 18.467 5.094 ( 3.925 6.754 -9.874) 12.590 5.694 ( -4.937 9.909 -5.786) 12.492 6.277 ( -3.948 -1.769 -25.360) 25.726 9.261 ( 9.944 -0.012 15.107) 18.086 9.593 ( 4.692 -2.520 13.069) 14.113 16.925 ( -1.560 5.129 2.263) 5.819 17.266 ( -1.701 9.401 5.974) 11.268 17.709 ( -1.114 3.339 -5.423) 6.465 18.488 ( -2.268 1.352 -11.465) 11.765 19.807 ( -0.158 -2.783 3.825) 4.733 20.346 ( -1.565 -2.652 -1.212) 3.309======================= Grid point 725 (93/222) =======================q-point: ( 0.11 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.072 ( 10.486 18.163 25.430) 32.963 3.173 ( 17.370 30.087 16.261) 38.358 4.830 ( 10.894 18.869 -5.431) 22.455 5.451 ( 25.927 44.906 25.804) 57.919 5.795 ( 14.671 25.411 -10.542) 31.179 8.840 ( -3.895 -6.747 -15.615) 17.450 16.324 ( 2.736 4.739 18.142) 18.949 16.596 ( 5.889 10.200 2.007) 11.948 16.969 ( 7.259 12.572 -0.549) 14.528 17.797 ( 11.412 19.766 -6.150) 23.638 20.204 ( -2.703 -4.682 6.267) 8.277 20.910 ( -1.755 -3.041 -6.870) 7.715======================= Grid point 726 (94/222) =======================q-point: ( 0.17 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.457 ( 12.814 17.347 14.662) 26.079 3.750 ( 12.875 30.567 13.770) 35.912 5.201 ( 7.840 21.280 -4.840) 23.189 6.253 ( 14.618 15.281 -13.290) 24.976 6.366 ( 31.148 33.385 20.503) 50.051 8.751 ( -0.314 -2.008 -8.435) 8.676 16.438 ( 4.458 5.322 15.571) 17.048 16.800 ( 3.233 14.197 2.943) 14.855 17.241 ( 7.476 14.620 -0.794) 16.440 18.157 ( 11.744 10.330 -8.379) 17.744 20.106 ( -3.009 -4.749 6.830) 8.846 20.834 ( -2.004 -5.535 -5.634) 8.149======================= Grid point 727 (95/222) =======================q-point: ( 0.22 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.856 ( 13.433 15.815 5.232) 21.399 4.225 ( 6.458 29.969 12.046) 32.939 5.520 ( 3.341 22.154 -4.545) 22.861 6.536 ( 7.442 2.949 -20.765) 22.254 7.228 ( 32.519 25.202 19.834) 45.673 8.812 ( 6.893 2.770 0.367) 7.438 16.582 ( 5.530 5.589 11.109) 13.610 16.992 ( 0.715 17.037 4.462) 17.626 17.501 ( 4.062 16.019 -1.530) 16.597 18.402 ( 8.964 2.347 -10.349) 13.891 20.007 ( -2.528 -5.196 7.279) 9.293 20.728 ( -2.509 -7.633 -4.351) 9.137======================= Grid point 728 (96/222) =======================q-point: ( 0.28 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.231 ( 11.226 14.904 -1.548) 18.723 4.588 ( 2.231 27.672 9.901) 29.474 5.757 ( -1.414 21.158 -4.948) 21.775 6.586 ( -0.713 -3.002 -24.105) 24.301 7.991 ( 30.321 16.487 18.223) 39.029 9.023 ( 12.361 3.664 7.126) 14.731 16.738 ( 5.630 5.631 5.691) 9.788 17.168 ( -1.140 18.582 5.853) 19.515 17.692 ( -0.298 14.899 -2.709) 15.146 18.524 ( 4.485 -0.727 -10.975) 11.878 19.913 ( -1.668 -6.020 7.026) 9.402 20.595 ( -3.274 -8.357 -3.312) 9.567======================= Grid point 729 (97/222) =======================q-point: ( 0.33 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.528 ( 4.330 15.956 -3.017) 16.806 4.881 ( 2.591 23.032 4.701) 23.649 5.894 ( -5.547 18.064 -6.532) 19.994 6.489 ( -5.517 -3.447 -23.727) 24.603 8.605 ( 25.164 8.414 17.034) 31.530 9.271 ( 12.455 0.520 10.855) 16.530 16.883 ( 4.166 5.611 0.616) 7.015 17.328 ( -2.168 18.959 6.698) 20.224 17.787 ( -3.542 10.625 -4.640) 12.123 18.562 ( 0.131 1.156 -9.701) 9.770 19.829 ( -0.788 -6.294 5.939) 8.689 20.454 ( -3.475 -7.356 -2.451) 8.497======================= Grid point 730 (98/222) =======================q-point: ( 0.39 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.697 ( -4.008 17.384 -0.379) 17.844 5.138 ( 2.515 17.420 -1.930) 17.706 5.927 ( -7.595 11.825 -10.593) 17.599 6.364 ( -6.602 1.500 -20.014) 21.128 9.023 ( 16.915 0.580 16.104) 23.362 9.440 ( 8.555 -4.100 12.854) 15.976 16.986 ( 1.088 5.366 -2.668) 6.091 17.470 ( -3.804 18.907 7.358) 20.642 17.791 ( -4.391 4.736 -7.412) 9.831 18.566 ( -2.813 4.714 -7.528) 9.317 19.765 ( 0.387 -5.349 4.608) 7.071 20.340 ( -1.981 -5.021 -1.728) 5.667======================= Grid point 731 (99/222) =======================q-point: ( 0.44 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.748 ( -9.437 16.345 0.860) 18.893 5.263 ( -6.419 11.118 -4.170) 13.498 5.907 ( -4.886 8.463 -14.116) 17.168 6.313 ( -4.189 7.256 -16.902) 18.864 9.180 ( 4.445 -7.700 15.619) 17.972 9.490 ( 4.268 -7.392 13.638) 16.089 17.023 ( -2.408 4.171 -3.695) 6.070 17.544 ( -10.249 17.752 8.954) 22.369 17.764 ( -1.012 1.753 -10.166) 10.366 18.565 ( -3.695 6.401 -6.468) 9.821 19.740 ( 2.258 -3.911 3.990) 6.026 20.296 ( 1.397 -2.419 -1.410) 3.129======================= Grid point 745 (100/222) =======================q-point: ( 0.17 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.815 ( 10.430 18.065 5.711) 21.627 4.339 ( 15.506 26.857 10.916) 32.877 5.622 ( 11.389 19.726 -3.854) 23.101 6.470 ( 4.067 7.045 -19.966) 21.560 7.058 ( 19.511 33.793 20.681) 44.163 8.764 ( 2.040 3.533 -0.924) 4.182 16.562 ( 3.922 6.792 11.655) 14.049 17.082 ( 7.712 13.358 1.941) 15.546 17.562 ( 9.495 16.446 0.279) 18.992 18.319 ( 3.393 5.877 -9.886) 11.991 20.002 ( -3.153 -5.461 7.138) 9.524 20.707 ( -3.962 -6.862 -4.387) 9.057======================= Grid point 746 (101/222) =======================q-point: ( 0.22 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.179 ( 11.268 16.144 -2.406) 19.834 4.813 ( 7.343 27.180 9.046) 29.572 5.972 ( 4.043 21.950 -3.707) 22.625 6.542 ( 1.743 -2.193 -23.270) 23.438 7.711 ( 22.319 22.599 19.423) 37.230 8.889 ( 7.013 4.674 5.764) 10.211 16.708 ( 4.841 6.796 6.425) 10.531 17.329 ( 3.804 15.557 1.273) 16.066 17.863 ( 2.937 19.448 0.193) 19.670 18.414 ( 5.495 -0.829 -9.863) 11.320 19.888 ( -2.902 -6.431 7.124) 10.026 20.564 ( -3.446 -8.264 -3.519) 9.620======================= Grid point 747 (102/222) =======================q-point: ( 0.28 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.525 ( 10.372 14.474 -8.915) 19.913 5.149 ( 0.527 26.616 7.664) 27.703 6.178 ( -4.954 18.462 -7.950) 20.703 6.520 ( -0.217 -1.884 -20.287) 20.375 8.280 ( 22.238 12.222 18.383) 31.334 9.075 ( 9.933 1.313 10.142) 14.256 16.862 ( 4.889 6.640 0.742) 8.279 17.525 ( 0.892 15.202 -0.391) 15.233 18.019 ( -6.381 17.186 -1.457) 18.391 18.523 ( 6.693 1.658 -6.585) 9.535 19.777 ( -1.678 -7.249 6.638) 9.971 20.426 ( -2.736 -8.126 -2.934) 9.062======================= Grid point 748 (103/222) =======================q-point: ( 0.33 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.816 ( 6.283 13.273 -12.713) 19.423 5.386 ( -2.781 25.119 5.978) 25.969 6.152 ( -9.084 3.099 -18.597) 20.928 6.538 ( -4.311 12.077 -9.757) 16.113 8.719 ( 18.691 3.122 17.452) 25.762 9.234 ( 9.326 -4.096 12.681) 16.266 17.003 ( 3.376 6.305 -4.282) 8.336 17.667 ( 0.240 10.893 -4.753) 11.887 18.019 ( -10.759 14.467 -0.052) 18.029 18.654 ( 1.585 8.366 -3.008) 9.030 19.691 ( 0.351 -7.210 5.654) 9.169 20.312 ( -1.611 -6.589 -2.415) 7.200======================= Grid point 749 (104/222) =======================q-point: ( 0.39 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.988 ( -1.606 11.746 -13.072) 17.647 5.562 ( -6.007 23.231 5.009) 24.512 6.002 ( -5.440 -3.185 -23.599) 24.426 6.576 ( -8.822 17.449 -6.117) 20.487 8.974 ( 10.857 -4.934 16.707) 20.527 9.309 ( 6.699 -8.566 14.051) 17.768 17.093 ( -0.202 5.257 -7.316) 9.011 17.751 ( 1.878 1.655 -12.841) 13.082 17.971 ( -13.488 19.645 6.952) 24.823 18.731 ( -4.129 10.986 -1.149) 11.792 19.647 ( 2.444 -6.367 4.672) 8.267 20.245 ( 0.525 -4.432 -2.012) 4.896======================= Grid point 764 (105/222) =======================q-point: ( 0.22 0.22 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.504 ( 9.239 16.002 -9.216) 20.648 5.292 ( 11.509 19.934 5.962) 23.778 6.380 ( 10.105 17.503 -2.785) 20.402 6.458 ( -3.100 -5.370 -23.890) 24.682 8.136 ( 11.233 19.456 19.028) 29.442 8.988 ( 2.811 4.868 9.826) 11.320 16.852 ( 4.303 7.454 0.853) 8.649 17.592 ( 5.797 10.041 -3.839) 12.213 18.252 ( 9.865 17.087 1.777) 19.810 18.396 ( 0.524 0.908 -6.690) 6.771 19.754 ( -3.833 -6.639 6.860) 10.287 20.405 ( -4.216 -7.302 -3.169) 9.008======================= Grid point 765 (106/222) =======================q-point: ( 0.28 0.22 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.817 ( 8.659 14.386 -14.744) 22.346 5.615 ( 3.573 18.502 1.961) 18.945 6.305 ( -7.780 -3.474 -20.350) 22.062 6.693 ( 4.634 16.661 -3.586) 17.661 8.490 ( 12.703 8.840 18.551) 24.159 9.073 ( 4.629 -1.476 12.666) 13.566 17.004 ( 4.273 7.326 -4.716) 9.704 17.720 ( 0.950 3.617 -11.349) 11.950 18.362 ( -7.932 15.964 1.911) 17.928 18.633 ( 11.726 9.610 0.933) 15.189 19.630 ( -2.194 -7.243 6.451) 9.944 20.276 ( -2.420 -6.634 -3.038) 7.687======================= Grid point 766 (107/222) =======================q-point: ( 0.33 0.22 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.077 ( 4.621 12.760 -18.279) 22.766 5.804 ( 0.866 12.098 -6.810) 13.910 6.128 ( -10.387 1.011 -12.116) 15.991 6.878 ( -3.369 17.866 -3.557) 18.526 8.746 ( 10.971 0.144 17.968) 21.053 9.113 ( 5.204 -7.587 14.502) 17.174 17.138 ( 2.221 7.060 -9.203) 11.810 17.720 ( -0.047 -3.238 -16.551) 16.865 18.394 ( -9.969 20.494 6.886) 23.807 18.875 ( 2.794 12.318 2.169) 12.816 19.539 ( 0.828 -7.942 5.703) 9.812 20.191 ( -0.280 -5.409 -2.878) 6.133======================= Grid point 767 (108/222) =======================q-point: ( 0.39 0.22 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.192 ( -5.049 8.746 -19.234) 21.724 5.890 ( 3.166 -5.484 -26.978) 27.711 6.013 ( -10.854 18.800 7.694) 23.032 6.938 ( -9.533 16.512 -3.585) 19.401 8.850 ( 3.753 -6.501 17.606) 19.139 9.115 ( 5.758 -9.973 15.243) 19.104 17.198 ( -2.968 5.141 -11.079) 12.569 17.695 ( 2.715 -4.702 -17.746) 18.558 18.412 ( -12.422 21.515 8.324) 26.200 18.964 ( -6.244 10.816 2.769) 12.792 19.505 ( 4.438 -7.686 5.144) 10.258 20.160 ( 2.258 -3.912 -2.772) 5.299======================= Grid point 784 (109/222) =======================q-point: ( 0.28 0.28 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.100 ( 7.749 13.422 -19.381) 24.816 5.842 ( 1.582 2.741 -14.687) 15.024 6.251 ( 0.225 0.390 -5.019) 5.040 7.004 ( 7.422 12.856 -3.012) 15.147 8.643 ( 3.750 6.495 18.540) 19.999 9.021 ( -2.029 -3.514 14.829) 15.374 17.154 ( 4.306 7.458 -9.814) 13.056 17.702 ( -2.353 -4.076 -17.404) 18.029 18.633 ( 6.128 10.613 5.988) 13.640 18.878 ( 7.525 13.033 3.641) 15.483 19.489 ( -3.845 -6.660 6.310) 9.948 20.162 ( -2.634 -4.562 -3.402) 6.271======================= Grid point 785 (110/222) =======================q-point: ( 0.33 0.28 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.332 ( 2.161 12.426 -22.303) 25.623 5.783 ( -0.684 -8.533 -25.913) 27.291 6.299 ( -3.274 10.034 6.603) 12.450 7.185 ( -1.231 11.513 -3.494) 12.094 8.750 ( 3.658 0.932 18.317) 18.702 8.948 ( 1.336 -8.240 16.365) 18.371 17.287 ( 1.009 7.778 -13.519) 15.629 17.606 ( -0.513 -7.234 -18.193) 19.585 18.783 ( -5.437 17.350 7.500) 19.669 19.101 ( 3.850 8.963 4.583) 10.778 19.365 ( -0.383 -9.448 5.896) 11.144 20.097 ( 0.118 -3.683 -3.725) 5.240======================= Grid point 803 (111/222) =======================q-point: ( 0.33 0.33 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 330Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.575 ( -5.732 -9.929 -25.159) 27.648 5.575 ( 5.732 9.929 -25.159) 27.648 6.408 ( -0.000 -0.000 7.237) 7.237 7.307 ( -0.000 -0.000 -3.842) 3.842 8.808 ( -2.531 -4.383 17.880) 18.582 8.808 ( 2.531 4.383 17.880) 18.582 17.449 ( -4.034 -6.986 -16.703) 18.549 17.449 ( 4.034 6.986 -16.703) 18.549 19.029 ( -0.000 -0.000 7.971) 7.971 19.200 ( -0.733 -1.270 5.488) 5.681 19.200 ( 0.733 1.270 5.488) 5.681 20.056 ( -0.000 -0.000 -4.299) 4.299======================= Grid point 1029 (112/222) =======================q-point: ( 0.00 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.098 ( 0.000 0.000 31.724) 31.724 2.098 ( 0.000 0.000 31.724) 31.724 3.785 ( -0.000 -0.000 -11.782) 11.782 3.785 ( 0.000 0.000 -11.782) 11.782 4.478 ( 0.000 0.000 71.067) 71.067 8.743 ( 0.000 0.000 -36.283) 36.283 16.217 ( 0.000 -0.000 1.315) 1.315 16.217 ( 0.000 -0.000 1.315) 1.315 16.377 ( 0.000 -0.000 -2.277) 2.277 16.377 ( 0.000 0.000 -2.277) 2.277 20.569 ( 0.000 0.000 7.346) 7.346 21.026 ( 0.000 0.000 -3.124) 3.124======================= Grid point 1030 (113/222) =======================q-point: ( 0.06 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.248 ( 12.315 7.110 29.644) 32.879 2.501 ( 29.158 16.834 27.299) 43.345 3.867 ( 6.843 3.951 -11.376) 13.851 4.039 ( 20.479 11.824 -11.166) 26.151 4.519 ( 5.287 3.052 68.808) 69.078 8.696 ( -3.772 -2.178 -35.494) 35.760 16.241 ( 2.146 1.239 1.665) 2.986 16.302 ( 6.795 3.923 4.124) 8.864 16.431 ( 4.485 2.589 -2.563) 5.778 16.548 ( 13.861 8.002 -2.726) 16.235 20.542 ( -2.188 -1.263 7.124) 7.559 20.971 ( -4.015 -2.318 -3.201) 5.634======================= Grid point 1031 (114/222) =======================q-point: ( 0.11 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.627 ( 19.183 11.075 25.439) 33.731 3.167 ( 23.670 13.666 29.631) 40.312 4.088 ( 11.749 6.783 -10.436) 17.116 4.642 ( 29.349 16.945 -6.103) 34.435 4.856 ( 25.612 14.787 49.889) 57.996 8.585 ( -5.210 -3.008 -32.747) 33.295 16.317 ( 4.255 2.457 2.517) 5.521 16.491 ( 8.568 4.947 10.841) 14.677 16.575 ( 7.570 4.370 -3.207) 9.310 16.976 ( 21.703 12.530 -4.010) 25.379 20.473 ( -3.622 -2.091 6.744) 7.935 20.878 ( -3.347 -1.932 -4.568) 5.983======================= Grid point 1032 (115/222) =======================q-point: ( 0.17 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.098 ( 20.493 11.831 21.596) 32.036 3.572 ( 12.998 7.504 34.464) 37.590 4.393 ( 13.937 8.046 -9.470) 18.672 5.342 ( 28.581 16.501 -10.718) 34.699 5.647 ( 39.867 23.017 33.494) 56.931 8.488 ( -2.245 -1.296 -26.948) 27.073 16.433 ( 5.595 3.230 3.608) 7.400 16.676 ( 7.122 4.112 17.145) 19.015 16.772 ( 9.114 5.262 -3.933) 11.235 17.500 ( 22.033 12.721 -6.564) 26.274 20.382 ( -3.948 -2.279 6.768) 8.160 20.824 ( -1.470 -0.848 -6.280) 6.505======================= Grid point 1033 (116/222) =======================q-point: ( 0.22 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.554 ( 18.232 10.526 18.810) 28.231 3.844 ( 11.088 6.402 29.173) 31.859 4.718 ( 13.593 7.848 -8.768) 17.979 5.887 ( 17.134 9.892 -18.335) 26.974 6.618 ( 41.981 24.237 25.840) 54.932 8.524 ( 6.073 3.506 -17.178) 18.555 16.570 ( 5.964 3.443 4.747) 8.364 16.824 ( 5.769 3.330 19.797) 20.888 16.988 ( 9.220 5.323 -4.593) 11.595 17.951 ( 15.885 9.171 -10.038) 20.909 20.296 ( -3.436 -1.983 7.356) 8.357 20.793 ( -1.567 -0.905 -6.631) 6.873======================= Grid point 1034 (117/222) =======================q-point: ( 0.28 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.935 ( 14.284 8.247 16.973) 23.667 4.102 ( 11.121 6.421 19.715) 23.528 5.011 ( 11.323 6.537 -8.335) 15.505 6.126 ( 3.876 2.238 -24.811) 25.211 7.559 ( 38.285 22.104 21.181) 49.020 8.776 ( 14.936 8.623 -6.296) 18.360 16.705 ( 5.561 3.211 5.768) 8.631 16.950 ( 5.154 2.976 18.763) 19.684 17.192 ( 8.168 4.716 -5.116) 10.730 18.220 ( 7.279 4.202 -13.208) 15.656 20.221 ( -3.140 -1.813 7.806) 8.606 20.736 ( -3.547 -2.048 -5.871) 7.158======================= Grid point 1035 (118/222) =======================q-point: ( 0.33 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.217 ( 10.003 5.775 15.819) 19.587 4.360 ( 10.952 6.323 9.862) 16.037 5.237 ( 7.996 4.617 -8.034) 12.239 6.111 ( -4.126 -2.382 -27.820) 28.225 8.382 ( 32.026 18.490 18.298) 41.260 9.168 ( 17.497 10.102 1.292) 20.246 16.825 ( 4.644 2.681 6.541) 8.458 17.067 ( 4.917 2.839 15.365) 16.380 17.363 ( 6.382 3.685 -5.474) 9.180 18.305 ( 0.574 0.331 -14.936) 14.951 20.141 ( -3.867 -2.233 7.344) 8.595 20.626 ( -5.742 -3.315 -4.830) 8.203======================= Grid point 1036 (119/222) =======================q-point: ( 0.39 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.404 ( 6.135 3.542 15.105) 16.684 4.607 ( 10.042 5.798 1.146) 11.652 5.383 ( 4.626 2.671 -7.747) 9.411 5.972 ( -7.101 -4.100 -28.012) 29.188 9.036 ( 23.829 13.757 16.297) 31.979 9.544 ( 13.974 8.068 5.753) 17.131 16.919 ( 3.361 1.941 7.020) 8.022 17.178 ( 4.435 2.561 11.107) 12.231 17.487 ( 4.276 2.469 -5.680) 7.526 18.276 ( -2.430 -1.403 -15.285) 15.541 20.041 ( -4.556 -2.631 6.241) 8.163 20.482 ( -6.269 -3.619 -3.933) 8.238======================= Grid point 1037 (120/222) =======================q-point: ( 0.44 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.508 ( 2.872 1.658 14.692) 15.062 4.813 ( 7.158 4.133 -5.237) 9.785 5.458 ( 1.957 1.130 -7.485) 7.819 5.810 ( -6.085 -3.513 -27.091) 27.988 9.474 ( 13.420 7.748 14.796) 21.425 9.792 ( 7.053 4.072 8.417) 11.712 16.979 ( 1.779 1.027 7.249) 7.534 17.266 ( 2.890 1.668 7.515) 8.222 17.562 ( 2.120 1.224 -5.773) 6.271 18.217 ( -2.190 -1.265 -14.991) 15.203 19.944 ( -3.362 -1.941 5.282) 6.555 20.356 ( -4.119 -2.378 -3.324) 5.802======================= Grid point 1038 (121/222) =======================q-point: (-0.50 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.541 ( 0.000 0.000 14.552) 14.552 4.905 ( 0.000 0.000 -7.702) 7.702 5.480 ( 0.000 0.000 -7.371) 7.371 5.730 ( 0.000 0.000 -26.505) 26.505 9.637 ( 0.000 0.000 14.083) 14.083 9.872 ( 0.000 0.000 9.478) 9.478 17.000 ( 0.000 0.000 7.311) 7.311 17.301 ( 0.000 0.000 6.073) 6.073 17.586 ( 0.000 0.000 -5.798) 5.798 18.190 ( 0.000 0.000 -14.776) 14.776 19.902 ( 0.000 0.000 4.934) 4.934 20.306 ( 0.000 0.000 -3.109) 3.109======================= Grid point 1049 (122/222) =======================q-point: ( 0.06 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.533 ( 11.460 19.850 26.395) 34.958 2.993 ( 15.259 26.429 27.662) 41.188 4.031 ( 6.895 11.942 -10.288) 17.204 4.459 ( 16.041 27.783 -11.116) 33.953 4.707 ( 10.510 18.203 60.025) 63.599 8.617 ( -3.006 -5.206 -33.729) 34.261 16.317 ( 3.089 5.351 1.958) 6.482 16.398 ( 3.643 6.310 6.542) 9.792 16.554 ( 4.878 8.449 -0.217) 9.759 16.837 ( 11.393 19.734 -3.762) 23.095 20.494 ( -1.939 -3.358 6.824) 7.848 20.899 ( -2.307 -3.995 -4.036) 6.130======================= Grid point 1050 (123/222) =======================q-point: ( 0.11 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.990 ( 14.285 23.695 22.403) 35.601 3.431 ( 12.748 11.604 33.525) 37.697 4.323 ( 9.551 16.000 -9.621) 20.971 5.076 ( 22.910 23.990 -10.594) 34.822 5.303 ( 28.332 29.577 40.691) 57.734 8.512 ( -3.007 -3.699 -29.488) 29.871 16.433 ( 2.093 8.638 3.106) 9.415 16.561 ( 8.480 3.436 9.901) 13.481 16.743 ( 5.567 10.510 1.664) 12.009 17.294 ( 17.589 17.979 -5.583) 25.764 20.414 ( -3.013 -3.593 6.654) 8.140 20.832 ( -1.524 -2.467 -5.656) 6.356======================= Grid point 1051 (124/222) =======================q-point: ( 0.17 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.467 ( 12.093 23.237 19.656) 32.750 3.726 ( 11.173 8.254 31.097) 34.059 4.662 ( 8.974 18.052 -8.762) 21.981 5.669 ( 20.475 14.817 -15.532) 29.665 6.192 ( 36.532 30.062 29.316) 55.657 8.477 ( 1.923 0.703 -21.643) 21.739 16.562 ( 2.402 8.848 5.015) 10.450 16.739 ( 7.665 3.564 13.679) 16.080 16.956 ( 5.686 11.962 0.074) 13.245 17.761 ( 17.039 12.346 -8.421) 22.664 20.324 ( -3.042 -3.456 6.995) 8.374 20.791 ( -0.629 -2.540 -6.488) 6.996======================= Grid point 1052 (125/222) =======================q-point: ( 0.22 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.850 ( 9.651 14.628 18.743) 25.660 4.025 ( 9.871 14.836 21.489) 27.916 4.984 ( 6.712 17.977 -8.120) 20.836 6.039 ( 9.926 5.008 -22.067) 24.709 7.128 ( 37.405 25.638 23.293) 50.980 8.623 ( 10.847 6.311 -10.909) 16.628 16.688 ( 2.715 7.065 6.803) 10.177 16.900 ( 5.596 5.598 14.446) 16.473 17.173 ( 4.681 12.564 -1.928) 13.546 18.105 ( 11.351 5.841 -11.568) 17.228 20.241 ( -2.496 -3.524 7.582) 8.725 20.744 ( -1.284 -4.042 -6.111) 7.439======================= Grid point 1053 (126/222) =======================q-point: ( 0.28 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.125 ( 9.421 8.207 13.904) 18.693 4.339 ( 5.856 18.731 15.072) 24.745 5.247 ( 3.432 16.319 -7.924) 18.463 6.134 ( -0.200 -1.077 -26.461) 26.483 7.989 ( 34.282 20.057 19.741) 44.353 8.955 ( 17.083 8.768 -1.727) 19.279 16.797 ( 2.993 4.570 7.325) 9.138 17.050 ( 3.673 8.062 12.805) 15.571 17.362 ( 2.720 11.769 -3.230) 12.504 18.275 ( 4.283 1.498 -13.708) 14.440 20.161 ( -2.398 -4.217 7.606) 9.021 20.657 ( -3.085 -5.636 -5.204) 8.268======================= Grid point 1054 (127/222) =======================q-point: ( 0.33 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.350 ( 7.648 6.543 8.748) 13.335 4.600 ( 3.160 17.666 10.069) 20.579 5.428 ( -0.032 13.473 -8.226) 15.786 6.053 ( -5.759 -2.720 -27.174) 27.910 8.713 ( 28.513 14.045 17.399) 36.235 9.344 ( 17.021 7.036 3.970) 18.841 16.885 ( 2.995 2.491 6.402) 7.494 17.190 ( 2.050 9.769 10.532) 14.511 17.499 ( 0.641 9.253 -4.289) 10.218 18.308 ( -0.966 0.670 -14.192) 14.241 20.068 ( -2.944 -4.941 6.806) 8.911 20.528 ( -4.541 -6.127 -4.311) 8.760======================= Grid point 1055 (128/222) =======================q-point: ( 0.39 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.515 ( 3.507 6.451 7.201) 10.284 4.812 ( 2.225 15.035 3.571) 15.612 5.517 ( -2.632 8.852 -9.733) 13.417 5.912 ( -7.631 -0.434 -24.950) 26.094 9.252 ( 20.323 7.505 15.672) 26.739 9.656 ( 12.217 2.859 7.383) 14.558 16.950 ( 2.401 0.986 5.047) 5.676 17.315 ( 0.184 10.854 8.511) 13.794 17.569 ( -0.718 4.921 -5.596) 7.487 18.280 ( -3.538 2.680 -13.443) 14.157 19.966 ( -2.807 -4.571 5.759) 7.870 20.392 ( -4.081 -4.993 -3.620) 7.395======================= Grid point 1056 (129/222) =======================q-point: ( 0.44 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.599 ( -1.117 6.042 7.704) 9.854 4.964 ( -1.311 11.655 -1.494) 11.824 5.522 ( -2.541 2.636 -13.471) 13.960 5.812 ( -6.359 5.868 -20.386) 22.147 9.554 ( 9.183 0.088 14.476) 17.143 9.815 ( 5.375 -1.835 9.297) 10.895 16.986 ( 1.163 -0.178 4.191) 4.353 17.404 ( -3.661 11.770 8.008) 14.699 17.581 ( -0.238 0.021 -7.466) 7.470 18.253 ( -3.920 5.280 -12.520) 14.142 19.894 ( -0.688 -2.833 5.105) 5.879 20.304 ( -1.221 -2.662 -3.233) 4.362======================= Grid point 1068 (130/222) =======================q-point: ( 0.11 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.517 ( 15.516 26.875 18.840) 36.304 3.644 ( 5.882 10.189 31.887) 33.988 4.694 ( 11.354 19.666 -8.600) 24.282 5.547 ( 12.558 21.751 -15.066) 29.288 6.011 ( 22.563 39.080 31.786) 55.196 8.465 ( -0.098 -0.169 -23.217) 23.218 16.639 ( 2.931 5.076 12.814) 14.091 16.641 ( 6.034 10.452 2.650) 12.356 16.977 ( 7.281 12.612 2.536) 14.782 17.661 ( 10.153 17.586 -7.823) 21.761 20.333 ( -2.483 -4.301 6.824) 8.440 20.781 ( -1.530 -2.649 -6.245) 6.954======================= Grid point 1069 (131/222) =======================q-point: ( 0.17 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.840 ( 6.160 9.986 23.900) 26.624 4.048 ( 12.821 26.010 16.688) 33.457 5.081 ( 7.982 22.419 -7.495) 24.950 5.915 ( 10.685 9.230 -20.174) 24.624 6.828 ( 28.552 32.432 25.394) 50.119 8.535 ( 5.742 5.459 -13.964) 16.055 16.721 ( 1.516 5.145 12.110) 13.245 16.873 ( 6.904 10.710 4.811) 13.620 17.240 ( 5.806 15.936 1.440) 17.022 17.976 ( 10.182 8.751 -10.179) 16.848 20.244 ( -2.616 -4.477 7.239) 8.905 20.720 ( -1.495 -4.499 -5.970) 7.624======================= Grid point 1070 (132/222) =======================q-point: ( 0.22 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.053 ( 7.807 8.090 15.056) 18.790 4.481 ( 6.357 26.439 14.080) 30.622 5.407 ( 2.730 22.931 -7.187) 24.186 6.093 ( 4.330 0.593 -24.545) 24.931 7.634 ( 30.302 24.287 21.471) 44.374 8.774 ( 12.831 8.524 -4.541) 16.060 16.795 ( 2.044 3.341 10.312) 11.031 17.089 ( 4.379 12.381 5.013) 14.057 17.482 ( 1.924 17.841 0.314) 17.947 18.187 ( 7.552 2.596 -11.709) 14.173 20.151 ( -2.378 -5.377 7.465) 9.503 20.634 ( -1.940 -6.706 -5.264) 8.742======================= Grid point 1071 (133/222) =======================q-point: ( 0.28 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.272 ( 8.320 7.017 6.442) 12.648 4.804 ( 0.897 25.219 11.775) 27.847 5.627 ( -2.534 19.634 -8.799) 21.664 6.106 ( -1.687 -0.494 -24.443) 24.506 8.356 ( 28.525 16.220 18.861) 37.848 9.117 ( 16.184 6.995 2.147) 17.761 16.861 ( 2.396 2.042 6.940) 7.621 17.272 ( 2.236 12.157 3.662) 12.892 17.653 ( -2.630 16.795 -0.277) 17.001 18.305 ( 3.537 2.388 -11.468) 12.237 20.051 ( -2.169 -6.517 7.115) 9.889 20.519 ( -2.693 -7.808 -4.560) 9.435======================= Grid point 1072 (134/222) =======================q-point: ( 0.33 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.477 ( 7.210 6.294 -0.325) 9.576 5.032 ( -2.483 23.349 9.067) 25.171 5.697 ( -6.484 9.417 -14.553) 18.507 6.068 ( -5.802 7.636 -17.948) 20.350 8.940 ( 23.653 8.439 16.946) 30.296 9.442 ( 14.635 2.507 6.303) 16.131 16.919 ( 2.357 1.170 3.245) 4.178 17.411 ( 1.425 9.193 -0.133) 9.303 17.729 ( -6.396 14.421 0.780) 15.795 18.373 ( -0.832 6.766 -9.758) 11.904 19.948 ( -1.793 -6.709 6.322) 9.392 20.392 ( -2.847 -7.148 -3.989) 8.667======================= Grid point 1073 (135/222) =======================q-point: ( 0.39 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.636 ( 3.597 5.493 -3.904) 7.639 5.200 ( -4.116 21.843 6.105) 23.051 5.611 ( -7.167 -0.238 -19.906) 21.158 6.064 ( -8.779 15.992 -11.397) 21.510 9.335 ( 15.688 0.786 15.474) 22.049 9.656 ( 9.681 -2.824 8.872) 13.432 16.963 ( 1.580 0.489 0.458) 1.716 17.506 ( 2.231 3.008 -6.941) 7.887 17.736 ( -9.546 15.396 5.316) 18.879 18.414 ( -4.523 10.744 -8.108) 14.199 19.864 ( -0.507 -5.438 5.565) 7.797 20.289 ( -1.432 -5.099 -3.574) 6.389======================= Grid point 1074 (136/222) =======================q-point: ( 0.44 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.697 ( -1.944 3.367 -4.617) 6.036 5.298 ( -11.806 20.448 7.113) 24.660 5.518 ( 1.012 -1.752 -23.694) 23.780 6.069 ( -10.250 17.754 -9.729) 22.692 9.482 ( 4.046 -7.008 14.780) 16.850 9.724 ( 4.010 -6.946 9.898) 12.740 16.980 ( 0.174 -0.301 -0.565) 0.664 17.542 ( 1.694 -2.934 -12.260) 12.720 17.726 ( -10.801 18.708 9.786) 23.715 18.429 ( -6.721 11.641 -7.494) 15.390 19.831 ( 2.048 -3.547 5.262) 6.668 20.249 ( 1.602 -2.775 -3.413) 4.682======================= Grid point 1088 (137/222) =======================q-point: ( 0.17 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.025 ( 5.325 9.223 15.902) 19.139 4.572 ( 13.973 24.203 12.624) 30.666 5.524 ( 11.887 20.588 -6.200) 24.569 6.040 ( 1.955 3.387 -24.025) 24.341 7.481 ( 18.422 31.908 22.367) 43.103 8.702 ( 6.273 10.865 -5.789) 13.817 16.793 ( 1.609 2.786 11.691) 12.125 17.118 ( 7.048 12.207 1.644) 14.191 17.578 ( 9.702 16.804 1.560) 19.467 18.116 ( 3.180 5.507 -10.766) 12.504 20.144 ( -3.140 -5.438 7.303) 9.632 20.613 ( -3.456 -5.985 -5.217) 8.659======================= Grid point 1089 (138/222) =======================q-point: ( 0.22 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.218 ( 6.529 8.429 6.941) 12.723 4.995 ( 6.891 23.043 8.942) 25.659 5.867 ( 0.624 21.282 -7.990) 22.741 6.083 ( 3.839 -0.500 -22.283) 22.617 8.100 ( 21.050 21.843 20.093) 36.386 8.956 ( 10.553 9.254 0.807) 14.059 16.845 ( 1.662 2.018 7.617) 8.054 17.334 ( 4.038 10.415 -1.217) 11.236 17.876 ( 1.424 20.640 1.284) 20.729 18.230 ( 6.660 2.401 -8.671) 11.194 20.027 ( -3.064 -6.794 7.072) 10.274 20.484 ( -3.078 -7.795 -4.659) 9.588======================= Grid point 1090 (139/222) =======================q-point: ( 0.28 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.419 ( 7.052 7.688 -1.178) 10.499 5.276 ( 0.956 19.287 3.206) 19.575 5.911 ( -7.814 6.618 -16.601) 19.505 6.237 ( 1.476 15.907 -9.503) 18.588 8.641 ( 20.864 12.080 18.271) 30.250 9.230 ( 12.268 4.082 5.376) 14.002 16.894 ( 1.944 1.532 2.762) 3.708 17.457 ( 1.165 4.784 -6.824) 8.415 18.030 ( -6.235 20.116 2.847) 21.251 18.411 ( 6.450 8.818 -5.084) 12.050 19.906 ( -2.197 -7.633 6.607) 10.331 20.355 ( -2.301 -8.077 -4.330) 9.449======================= Grid point 1091 (140/222) =======================q-point: ( 0.33 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.610 ( 5.899 6.900 -7.488) 11.768 5.422 ( -1.075 10.252 -8.282) 13.223 5.821 ( -10.836 9.906 -7.717) 16.586 6.386 ( -5.487 20.262 -7.211) 22.196 9.056 ( 17.335 3.275 16.716) 24.304 9.444 ( 10.683 -2.216 8.427) 13.786 16.942 ( 1.783 1.316 -1.610) 2.739 17.482 ( 0.535 -1.577 -12.366) 12.478 18.100 ( -9.231 21.310 6.935) 24.237 18.590 ( 0.086 14.067 -3.759) 14.560 19.805 ( -0.486 -7.336 6.065) 9.531 20.249 ( -1.038 -6.843 -4.073) 8.030======================= Grid point 1092 (141/222) =======================q-point: ( 0.39 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.742 ( 1.459 5.127 -10.862) 12.099 5.459 ( 1.294 -1.920 -23.555) 23.669 5.759 ( -13.624 20.639 6.996) 25.701 6.456 ( -10.108 20.813 -6.702) 24.089 9.294 ( 9.906 -4.467 15.568) 18.985 9.550 ( 7.029 -7.363 10.223) 14.427 16.976 ( 0.584 0.949 -4.273) 4.416 17.467 ( 1.936 -4.680 -15.011) 15.843 18.138 ( -11.644 22.123 9.273) 26.664 18.687 ( -6.011 15.263 -3.394) 16.752 19.748 ( 1.836 -6.114 5.670) 8.538 20.188 ( 1.016 -4.928 -3.877) 6.352======================= Grid point 1107 (142/222) =======================q-point: ( 0.22 0.22 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.395 ( 5.281 9.146 -1.140) 10.623 5.364 ( 7.264 12.582 -1.291) 14.586 6.033 ( 0.160 0.277 -16.811) 16.814 6.304 ( 10.219 17.700 -5.039) 21.050 8.510 ( 10.796 18.699 18.889) 28.688 9.136 ( 4.785 8.289 4.985) 10.791 16.885 ( 1.170 2.026 2.690) 3.565 17.470 ( 1.626 2.815 -8.627) 9.219 18.286 ( 10.167 17.609 1.648) 20.400 18.311 ( 4.346 7.528 -2.069) 8.935 19.885 ( -4.063 -7.037 6.597) 10.466 20.331 ( -4.164 -7.212 -4.497) 9.464======================= Grid point 1108 (143/222) =======================q-point: ( 0.28 0.22 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.583 ( 5.809 8.551 -8.300) 13.257 5.484 ( -0.664 1.100 -17.684) 17.730 6.075 ( -2.397 11.693 -0.555) 11.950 6.609 ( 3.484 18.211 -5.296) 19.282 8.848 ( 11.869 8.554 17.662) 22.934 9.280 ( 6.077 0.948 8.183) 10.237 16.929 ( 1.591 2.064 -2.491) 3.605 17.464 ( -1.252 -3.151 -14.194) 14.594 18.432 ( -3.551 18.835 4.764) 19.750 18.649 ( 9.782 13.889 0.510) 16.996 19.752 ( -2.552 -7.501 6.198) 10.059 20.202 ( -2.186 -6.977 -4.570) 8.623======================= Grid point 1109 (144/222) =======================q-point: ( 0.33 0.22 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.757 ( 4.048 7.776 -13.636) 16.211 5.423 ( -1.836 -5.751 -25.156) 25.870 6.151 ( -7.006 18.133 7.771) 20.935 6.790 ( -3.939 18.540 -5.599) 19.764 9.086 ( 10.004 0.181 16.431) 19.237 9.361 ( 5.879 -5.688 10.484) 13.298 16.978 ( 1.179 2.368 -6.668) 7.173 17.396 ( -0.345 -6.021 -16.246) 17.329 18.539 ( -7.855 21.241 7.774) 23.944 18.897 ( 1.267 15.277 -0.064) 15.330 19.653 ( 0.306 -7.892 5.993) 9.915 20.118 ( 0.243 -6.120 -4.606) 7.664======================= Grid point 1110 (145/222) =======================q-point: ( 0.39 0.22 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.843 ( -2.758 4.777 -15.725) 16.665 5.365 ( 3.102 -5.374 -26.354) 27.075 6.182 ( -10.744 18.609 9.529) 23.506 6.848 ( -9.799 16.973 -5.714) 20.415 9.180 ( 3.455 -5.984 15.762) 17.210 9.379 ( 5.077 -8.794 11.481) 15.327 17.004 ( -1.029 1.781 -8.389) 8.638 17.358 ( 3.223 -5.583 -16.549) 17.760 18.578 ( -11.929 20.662 8.624) 25.369 18.987 ( -7.735 13.397 -0.372) 15.474 19.613 ( 4.175 -7.231 5.982) 10.272 20.089 ( 2.794 -4.840 -4.589) 7.231======================= Grid point 1127 (146/222) =======================q-point: ( 0.28 0.28 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.761 ( 5.133 8.890 -14.472) 17.743 5.410 ( -3.754 -6.503 -25.398) 26.485 6.313 ( 5.870 10.167 7.464) 13.912 6.924 ( 7.217 12.500 -5.244) 15.357 8.993 ( 3.432 5.944 16.806) 18.154 9.273 ( -0.847 -1.468 10.662) 10.796 16.980 ( 1.723 2.984 -7.513) 8.266 17.367 ( -3.265 -5.655 -16.577) 17.817 18.756 ( 7.336 12.706 6.409) 16.011 18.937 ( 7.961 13.788 2.279) 16.084 19.607 ( -3.992 -6.915 5.883) 9.918 20.079 ( -2.911 -5.042 -5.112) 7.748======================= Grid point 1128 (147/222) =======================q-point: ( 0.33 0.28 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.923 ( 1.972 8.546 -18.831) 20.773 5.274 ( -1.475 -8.338 -25.445) 26.817 6.454 ( -2.182 10.930 9.025) 14.341 7.097 ( -1.357 11.193 -5.571) 12.576 9.087 ( 3.271 0.502 15.789) 16.133 9.233 ( 1.538 -6.362 12.565) 14.168 17.042 ( 0.563 3.966 -11.166) 11.863 17.264 ( -0.380 -6.652 -16.434) 17.733 18.933 ( -4.786 17.504 7.687) 19.708 19.168 ( 2.926 10.700 2.239) 11.317 19.479 ( -0.297 -9.592 5.926) 11.278 20.006 ( 0.418 -4.721 -5.653) 7.376======================= Grid point 1146 (148/222) =======================q-point: ( 0.33 0.33 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 320Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.099 ( -4.419 -7.654 -22.875) 24.523 5.099 ( 4.419 7.654 -22.875) 24.523 6.567 ( -0.000 -0.000 9.075) 9.075 7.215 ( -0.000 -0.000 -5.740) 5.740 9.127 ( -1.867 -3.234 14.487) 14.960 9.127 ( 1.867 3.234 14.487) 14.960 17.139 ( -2.807 -4.862 -14.564) 15.608 17.139 ( 2.807 4.862 -14.564) 15.608 19.207 ( -0.000 -0.000 10.223) 10.223 19.286 ( -0.668 -1.157 3.377) 3.631 19.286 ( 0.668 1.157 3.377) 3.631 19.951 ( -0.000 -0.000 -6.550) 6.550======================= Grid point 1372 (149/222) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 222Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.666 ( -0.000 0.000 27.071) 27.071 2.666 ( 0.000 0.000 27.071) 27.071 3.511 ( 0.000 0.000 -16.684) 16.684 3.511 ( 0.000 -0.000 -16.684) 16.684 5.786 ( 0.000 0.000 64.228) 64.228 7.941 ( 0.000 0.000 -46.668) 46.668 16.247 ( 0.000 0.000 1.813) 1.813 16.247 ( 0.000 -0.000 1.813) 1.813 16.331 ( 0.000 -0.000 -2.410) 2.410 16.331 ( -0.000 -0.000 -2.410) 2.410 20.712 ( 0.000 0.000 7.300) 7.300 20.950 ( 0.000 0.000 -4.716) 4.716======================= Grid point 1373 (150/222) =======================q-point: ( 0.06 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.787 ( 9.971 5.757 25.914) 28.357 3.001 ( 25.666 14.818 24.277) 38.310 3.602 ( 7.566 4.368 -16.155) 18.366 3.779 ( 21.438 12.377 -15.757) 29.344 5.796 ( 1.626 0.939 62.996) 63.024 7.911 ( -2.286 -1.320 -45.765) 45.841 16.279 ( 2.739 1.581 2.227) 3.868 16.370 ( 10.004 5.776 3.248) 11.999 16.379 ( 3.984 2.300 -2.783) 5.376 16.492 ( 13.042 7.530 -3.063) 15.368 20.680 ( -2.639 -1.524 6.906) 7.549 20.900 ( -3.922 -2.265 -4.297) 6.243======================= Grid point 1374 (151/222) =======================q-point: ( 0.11 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.101 ( 16.241 9.377 23.257) 29.876 3.672 ( 28.059 16.200 23.261) 39.886 3.845 ( 12.772 7.374 -14.871) 20.944 4.403 ( 29.735 17.168 -14.918) 37.436 5.928 ( 11.510 6.645 55.896) 57.454 7.859 ( -1.366 -0.788 -42.313) 42.342 16.372 ( 5.140 2.968 3.188) 6.737 16.508 ( 6.885 3.975 -3.614) 8.733 16.663 ( 13.831 7.985 7.381) 17.594 16.890 ( 19.905 11.492 -4.858) 23.493 20.600 ( -3.952 -2.282 6.224) 7.718 20.796 ( -4.347 -2.510 -4.176) 6.529======================= Grid point 1375 (152/222) =======================q-point: ( 0.17 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.508 ( 18.038 10.414 20.438) 29.181 4.172 ( 14.837 8.566 -13.436) 21.772 4.187 ( 15.466 8.930 28.664) 33.773 5.058 ( 24.581 14.192 -17.296) 33.238 6.385 ( 27.465 15.857 40.626) 51.539 7.892 ( 5.232 3.021 -34.547) 35.071 16.511 ( 6.583 3.801 4.362) 8.765 16.689 ( 8.427 4.865 -4.563) 10.747 16.965 ( 11.471 6.623 13.004) 18.562 17.359 ( 19.161 11.063 -8.071) 23.552 20.508 ( -3.676 -2.122 6.137) 7.461 20.716 ( -2.503 -1.445 -5.135) 5.892======================= Grid point 1376 (153/222) =======================q-point: ( 0.22 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.915 ( 16.507 9.530 18.199) 26.353 4.431 ( 6.842 3.950 30.561) 31.566 4.515 ( 14.201 8.199 -12.294) 20.495 5.485 ( 11.620 6.709 -23.154) 26.761 7.137 ( 35.273 20.365 27.503) 49.146 8.138 ( 15.928 9.196 -22.650) 29.176 16.670 ( 6.913 3.991 5.560) 9.728 16.890 ( 8.623 4.978 -5.464) 11.357 17.183 ( 7.224 4.171 17.182) 19.100 17.738 ( 12.865 7.427 -11.971) 19.078 20.433 ( -2.870 -1.657 6.749) 7.519 20.671 ( -1.677 -0.968 -6.056) 6.358======================= Grid point 1377 (154/222) =======================q-point: ( 0.28 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.263 ( 13.174 7.606 16.680) 22.574 4.552 ( 4.128 2.383 26.076) 26.508 4.819 ( 11.701 6.755 -11.551) 17.775 5.620 ( 0.886 0.512 -27.373) 27.392 7.962 ( 34.549 19.947 20.114) 44.678 8.600 ( 22.561 13.026 -11.923) 28.650 16.826 ( 6.342 3.661 6.622) 9.873 17.082 ( 7.714 4.454 -6.217) 10.863 17.310 ( 3.888 2.245 18.175) 18.721 17.949 ( 5.366 3.098 -14.896) 16.133 20.366 ( -3.093 -1.786 7.201) 8.038 20.620 ( -3.023 -1.745 -6.141) 7.064======================= Grid point 1378 (155/222) =======================q-point: ( 0.33 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.525 ( 9.298 5.368 15.705) 19.024 4.638 ( 3.508 2.025 18.665) 19.100 5.053 ( 8.290 4.786 -11.059) 14.627 5.572 ( -4.206 -2.428 -27.624) 28.047 8.715 ( 29.624 17.103 15.771) 37.667 9.132 ( 22.136 12.780 -5.024) 26.050 16.961 ( 5.177 2.989 7.420) 9.528 17.244 ( 6.092 3.517 -6.758) 9.754 17.376 ( 2.054 1.186 16.395) 16.566 18.006 ( 0.084 0.048 -15.929) 15.929 20.279 ( -4.471 -2.581 6.942) 8.651 20.524 ( -5.118 -2.955 -5.698) 8.209======================= Grid point 1379 (156/222) =======================q-point: ( 0.39 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.698 ( 5.681 3.280 15.053) 16.421 4.719 ( 3.426 1.978 10.637) 11.349 5.206 ( 4.907 2.833 -10.652) 12.065 5.451 ( -5.742 -3.315 -25.453) 26.303 9.321 ( 22.067 12.740 12.821) 28.525 9.594 ( 16.880 9.746 -0.670) 19.503 17.064 ( 3.648 2.106 7.907) 8.959 17.363 ( 4.128 2.383 -7.075) 8.531 17.414 ( 1.282 0.740 13.244) 13.327 17.977 ( -2.080 -1.201 -15.504) 15.689 20.163 ( -5.259 -3.037 6.339) 8.778 20.393 ( -5.810 -3.354 -5.238) 8.512======================= Grid point 1380 (157/222) =======================q-point: ( 0.44 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.794 ( 2.631 1.519 14.633) 14.945 4.794 ( 2.828 1.633 3.785) 4.999 5.286 ( 2.154 1.244 -10.316) 10.611 5.325 ( -4.569 -2.638 -22.483) 23.093 9.725 ( 12.184 7.035 10.664) 17.654 9.896 ( 8.785 5.072 2.189) 10.377 17.129 ( 1.888 1.090 8.134) 8.421 17.436 ( 2.065 1.192 -7.218) 7.602 17.438 ( 0.780 0.450 10.328) 10.367 17.929 ( -1.735 -1.002 -14.608) 14.745 20.053 ( -3.736 -2.157 5.921) 7.325 20.274 ( -3.904 -2.254 -4.999) 6.731======================= Grid point 1381 (158/222) =======================q-point: (-0.50 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 464Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.824 ( 0.000 0.000 14.480) 14.480 4.832 ( 0.000 0.000 0.787) 0.787 5.266 ( 0.000 0.000 -20.875) 20.875 5.311 ( 0.000 0.000 -10.177) 10.177 9.870 ( 0.000 0.000 9.681) 9.681 9.998 ( 0.000 0.000 3.388) 3.388 17.151 ( 0.000 0.000 8.194) 8.194 17.448 ( 0.000 0.000 9.129) 9.129 17.460 ( 0.000 0.000 -7.255) 7.255 17.907 ( 0.000 0.000 -14.170) 14.170 20.006 ( 0.000 0.000 5.806) 5.806 20.227 ( 0.000 0.000 -4.946) 4.946======================= Grid point 1392 (159/222) =======================q-point: ( 0.06 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.022 ( 9.623 16.668 23.903) 30.688 3.475 ( 16.389 28.387 22.639) 39.836 3.785 ( 7.631 13.217 -14.991) 21.393 4.207 ( 16.110 27.903 -15.001) 35.540 5.867 ( 4.424 7.662 58.770) 59.432 7.870 ( -1.235 -2.139 -43.589) 43.659 16.360 ( 3.297 5.711 2.412) 7.022 16.445 ( 3.549 6.147 -0.894) 7.154 16.593 ( 7.682 13.306 3.980) 15.872 16.759 ( 10.537 18.251 -4.197) 21.488 20.624 ( -2.195 -3.802 6.373) 7.739 20.824 ( -2.697 -4.672 -4.074) 6.760======================= Grid point 1393 (160/222) =======================q-point: ( 0.11 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.414 ( 12.471 20.693 21.057) 32.049 4.000 ( 15.862 14.463 22.373) 31.005 4.107 ( 10.640 17.816 -9.795) 22.947 4.810 ( 21.815 21.472 -15.978) 34.529 6.170 ( 16.585 18.089 46.788) 52.834 7.859 ( 1.572 1.461 -37.967) 38.027 16.493 ( 3.546 8.631 3.231) 9.874 16.610 ( 7.388 6.482 -1.909) 10.012 16.874 ( 9.101 11.645 9.142) 17.379 17.176 ( 15.792 15.972 -6.598) 23.410 20.538 ( -2.986 -3.644 6.021) 7.645 20.735 ( -2.448 -3.300 -4.632) 6.191======================= Grid point 1394 (161/222) =======================q-point: ( 0.17 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.839 ( 11.045 21.452 18.601) 30.467 4.311 ( 9.846 4.918 24.359) 26.729 4.475 ( 9.233 19.294 -6.551) 22.371 5.321 ( 16.231 10.962 -20.470) 28.331 6.793 ( 28.547 23.957 32.375) 49.366 7.997 ( 9.842 7.770 -27.817) 30.513 16.651 ( 3.652 9.741 4.554) 11.357 16.815 ( 7.716 7.251 -2.872) 10.971 17.121 ( 7.138 8.818 13.616) 17.723 17.583 ( 14.345 10.519 -10.030) 20.422 20.454 ( -2.539 -3.227 6.355) 7.566 20.675 ( -1.185 -2.632 -5.612) 6.311======================= Grid point 1395 (162/222) =======================q-point: ( 0.22 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.206 ( 7.912 17.197 17.546) 25.810 4.488 ( 6.588 4.004 24.315) 25.507 4.808 ( 6.205 19.341 -8.732) 22.109 5.577 ( 5.847 2.578 -25.595) 26.380 7.579 ( 32.778 22.737 23.053) 46.074 8.360 ( 19.000 12.558 -16.240) 27.973 16.807 ( 3.211 8.901 5.942) 11.174 17.013 ( 6.758 6.460 -3.101) 9.849 17.301 ( 3.691 8.400 14.764) 17.382 17.866 ( 8.772 5.137 -13.201) 16.661 20.382 ( -2.053 -3.488 6.952) 8.044 20.627 ( -1.195 -3.556 -6.044) 7.114======================= Grid point 1396 (163/222) =======================q-point: ( 0.28 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.441 ( 5.960 5.640 17.872) 19.666 4.658 ( 3.636 12.297 17.359) 21.582 5.071 ( 2.760 16.863 -9.783) 19.690 5.615 ( -1.684 -0.093 -26.799) 26.852 8.354 ( 31.335 18.512 17.685) 40.464 8.864 ( 22.586 12.661 -7.798) 27.041 16.935 ( 2.773 5.880 7.100) 9.627 17.174 ( 5.417 4.292 -2.732) 7.432 17.428 ( 0.230 10.371 12.415) 16.179 18.000 ( 2.649 2.518 -14.720) 15.167 20.303 ( -2.581 -4.557 7.057) 8.788 20.551 ( -2.666 -5.091 -5.835) 8.190======================= Grid point 1397 (164/222) =======================q-point: ( 0.33 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.562 ( 5.670 -0.395 13.844) 14.966 4.837 ( 0.103 15.627 12.777) 20.185 5.234 ( -0.519 10.930 -11.669) 15.997 5.556 ( -5.708 3.133 -23.303) 24.196 9.023 ( 26.381 13.101 14.237) 32.715 9.359 ( 20.437 9.396 -2.486) 22.630 17.021 ( 2.772 1.635 7.547) 8.205 17.290 ( 4.209 2.128 -3.255) 5.731 17.520 ( -2.745 12.009 9.411) 15.502 18.031 ( -1.870 3.471 -14.358) 14.890 20.198 ( -3.581 -5.368 6.618) 9.243 20.434 ( -4.085 -5.789 -5.419) 8.920======================= Grid point 1398 (165/222) =======================q-point: ( 0.39 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.644 ( 5.224 -2.026 8.288) 10.004 4.970 ( -2.432 15.003 9.599) 17.976 5.259 ( -3.130 0.815 -15.655) 15.986 5.516 ( -7.331 11.990 -15.608) 21.002 9.521 ( 18.662 6.887 11.740) 23.098 9.739 ( 14.390 4.385 1.007) 15.077 17.069 ( 2.963 -1.898 7.130) 7.951 17.366 ( 3.571 -0.378 -5.724) 6.757 17.573 ( -5.183 12.341 8.567) 15.892 18.023 ( -4.514 6.738 -13.009) 15.330 20.081 ( -3.383 -4.799 6.119) 8.480 20.307 ( -3.742 -4.884 -5.116) 8.002======================= Grid point 1399 (166/222) =======================q-point: ( 0.44 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.698 ( 3.616 -3.214 4.759) 6.786 5.060 ( -4.991 15.610 7.921) 18.203 5.185 ( -2.194 -3.719 -16.865) 17.409 5.522 ( -8.234 15.018 -11.913) 20.863 9.796 ( 8.279 -0.055 10.069) 13.036 9.937 ( 6.259 -1.108 3.118) 7.080 17.090 ( 2.800 -3.861 6.550) 8.102 17.406 ( 3.084 -3.308 -8.658) 9.768 17.592 ( -6.918 12.718 9.597) 17.370 18.016 ( -5.669 9.450 -11.955) 16.259 20.001 ( -0.932 -2.817 5.876) 6.583 20.223 ( -1.063 -2.716 -5.001) 5.789======================= Grid point 1411 (167/222) =======================q-point: ( 0.11 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.879 ( 13.806 23.912 18.163) 33.050 4.231 ( 4.960 8.591 25.961) 27.792 4.510 ( 12.185 21.104 -8.411) 25.780 5.214 ( 10.091 17.479 -19.491) 28.058 6.659 ( 17.124 29.660 34.792) 48.820 7.951 ( 4.847 8.395 -29.786) 31.324 16.695 ( 6.076 10.524 2.821) 12.476 16.765 ( 4.964 8.598 1.069) 9.986 17.109 ( 6.643 11.506 10.203) 16.751 17.498 ( 8.788 15.221 -9.025) 19.758 20.460 ( -2.310 -4.000 6.149) 7.691 20.670 ( -1.767 -3.061 -5.304) 6.374======================= Grid point 1412 (168/222) =======================q-point: ( 0.17 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.295 ( 3.566 17.814 19.753) 26.837 4.406 ( 10.756 9.319 21.407) 25.706 4.921 ( 8.149 23.747 -8.090) 26.378 5.487 ( 7.670 5.699 -23.859) 25.701 7.323 ( 24.352 27.965 25.529) 45.020 8.213 ( 12.357 13.610 -19.306) 26.658 16.874 ( 1.340 10.860 4.828) 11.960 16.956 ( 7.814 6.637 1.947) 10.435 17.337 ( 5.363 12.921 8.962) 16.614 17.769 ( 8.557 7.918 -11.199) 16.166 20.378 ( -2.262 -4.332 6.561) 8.181 20.607 ( -1.512 -4.125 -5.697) 7.194======================= Grid point 1413 (169/222) =======================q-point: ( 0.22 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.412 ( 2.702 2.927 20.956) 21.332 4.744 ( 6.227 19.985 11.983) 24.120 5.249 ( 1.657 23.084 -8.457) 24.640 5.615 ( 3.335 2.360 -24.086) 24.430 8.035 ( 27.265 22.141 19.646) 40.244 8.631 ( 18.404 13.971 -10.348) 25.317 16.967 ( 0.554 4.874 7.497) 8.959 17.143 ( 5.046 7.204 -0.297) 8.800 17.550 ( 1.943 16.037 7.117) 17.653 17.958 ( 6.082 4.692 -11.887) 14.153 20.290 ( -2.218 -5.655 6.821) 9.134 20.528 ( -1.776 -6.142 -5.678) 8.551======================= Grid point 1414 (170/222) =======================q-point: ( 0.28 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.484 ( 3.639 0.668 15.144) 15.589 4.991 ( 1.346 15.521 4.371) 16.181 5.422 ( -4.337 15.748 -9.848) 19.073 5.698 ( -1.140 11.833 -16.827) 20.602 8.695 ( 26.212 15.106 15.813) 34.137 9.097 ( 19.930 10.255 -4.274) 22.818 17.002 ( 0.758 0.343 7.595) 7.641 17.266 ( 2.425 4.083 -4.108) 6.278 17.719 ( -2.180 17.731 6.944) 19.167 18.089 ( 2.170 7.448 -10.853) 13.340 20.185 ( -2.424 -6.971 6.692) 9.962 20.421 ( -2.426 -7.466 -5.475) 9.571======================= Grid point 1415 (171/222) =======================q-point: ( 0.33 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.554 ( 4.070 -0.117 8.632) 9.544 5.101 ( -0.586 5.268 -8.348) 9.888 5.458 ( -8.452 16.098 -1.824) 18.273 5.800 ( -6.077 19.508 -11.444) 23.419 9.234 ( 21.771 7.802 13.063) 26.561 9.502 ( 17.098 4.611 -0.232) 17.711 17.009 ( 1.379 -2.269 6.069) 6.624 17.314 ( 1.581 -0.976 -8.099) 8.309 17.832 ( -5.760 18.614 8.235) 21.153 18.188 ( -2.348 12.400 -9.449) 15.766 20.071 ( -2.286 -6.988 6.348) 9.713 20.301 ( -2.530 -7.092 -5.283) 9.198======================= Grid point 1416 (172/222) =======================q-point: ( 0.39 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.619 ( 3.472 -0.663 3.227) 4.786 5.099 ( -0.045 -2.837 -18.154) 18.375 5.473 ( -11.423 21.257 8.037) 25.435 5.867 ( -9.632 20.983 -9.933) 25.134 9.595 ( 14.267 0.500 11.011) 18.029 9.767 ( 11.116 -1.471 2.485) 11.485 17.009 ( 1.978 -3.491 4.368) 5.932 17.316 ( 2.251 -4.590 -10.547) 11.720 17.896 ( -8.633 19.140 9.474) 23.035 18.253 ( -6.239 15.278 -8.655) 18.635 19.977 ( -0.912 -5.436 6.071) 8.200 20.204 ( -1.156 -5.236 -5.169) 7.448======================= Grid point 1417 (173/222) =======================q-point: ( 0.44 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.649 ( 1.112 -1.927 1.022) 2.448 5.078 ( 2.248 -3.894 -20.419) 20.909 5.481 ( -12.927 22.390 10.804) 28.021 5.888 ( -11.863 20.548 -9.597) 25.594 9.726 ( 3.800 -6.582 10.081) 12.626 9.856 ( 3.806 -6.592 3.621) 8.430 17.009 ( 2.209 -3.826 3.649) 5.730 17.311 ( 3.189 -5.524 -11.285) 12.962 17.917 ( -10.793 18.693 9.912) 23.752 18.276 ( -8.888 15.394 -8.430) 19.673 19.940 ( 1.920 -3.326 5.979) 7.106 20.166 ( 1.747 -3.027 -5.135) 6.211======================= Grid point 1431 (174/222) =======================q-point: ( 0.17 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.403 ( 1.217 2.107 22.181) 22.314 4.798 ( 11.162 19.332 9.555) 24.282 5.388 ( 12.388 21.457 -7.527) 25.895 5.571 ( 2.095 3.629 -23.247) 23.621 7.899 ( 16.566 28.693 20.587) 39.007 8.535 ( 10.314 17.865 -11.487) 23.611 16.990 ( 1.016 1.759 8.278) 8.524 17.136 ( 5.488 9.506 -0.060) 10.977 17.631 ( 8.900 15.416 4.180) 18.285 17.914 ( 4.106 7.113 -9.874) 12.843 20.279 ( -3.185 -5.517 6.610) 9.180 20.509 ( -3.217 -5.572 -5.524) 8.480======================= Grid point 1432 (175/222) =======================q-point: ( 0.22 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.446 ( 1.878 1.352 16.201) 16.365 5.081 ( 3.322 10.140 -3.962) 11.383 5.637 ( -0.895 13.448 -9.727) 16.622 5.797 ( 8.205 18.565 -9.146) 22.263 8.463 ( 19.247 20.125 17.014) 32.634 8.912 ( 13.906 13.601 -5.541) 20.226 16.996 ( -0.335 -0.828 7.954) 8.004 17.272 ( 1.875 3.918 -5.137) 6.727 17.917 ( 2.585 19.569 2.978) 19.962 18.088 ( 7.217 8.769 -6.113) 12.898 20.158 ( -3.138 -7.206 6.493) 10.195 20.387 ( -2.961 -7.557 -5.389) 9.742======================= Grid point 1433 (176/222) =======================q-point: ( 0.28 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.498 ( 2.791 0.992 9.433) 9.887 5.136 ( -1.181 -0.335 -17.316) 17.360 5.772 ( -3.862 20.242 3.296) 20.869 6.073 ( 0.054 21.590 -8.337) 23.144 8.960 ( 19.145 11.127 14.284) 26.351 9.271 ( 14.739 6.887 -1.268) 16.318 16.974 ( -0.064 -2.422 5.598) 6.100 17.289 ( -0.358 -2.063 -9.652) 9.876 18.115 ( -2.723 20.802 5.385) 21.660 18.319 ( 4.212 14.787 -4.777) 16.100 20.031 ( -2.343 -8.025 6.334) 10.489 20.261 ( -2.146 -8.147 -5.390) 10.002======================= Grid point 1434 (177/222) =======================q-point: ( 0.33 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.561 ( 3.166 0.853 2.966) 4.422 5.077 ( -1.777 -4.588 -20.936) 21.506 5.886 ( -8.485 23.166 8.659) 26.146 6.238 ( -6.354 22.430 -8.284) 24.740 9.339 ( 15.794 2.711 12.085) 20.071 9.545 ( 12.347 -0.252 1.814) 12.482 16.952 ( 0.767 -3.010 2.806) 4.186 17.243 ( 0.120 -5.455 -11.606) 12.825 18.247 ( -6.812 21.797 7.767) 24.121 18.505 ( -2.152 17.921 -5.186) 18.780 19.924 ( -0.723 -7.439 6.231) 9.730 20.157 ( -0.753 -7.143 -5.430) 9.004======================= Grid point 1435 (178/222) =======================q-point: ( 0.39 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.615 ( 1.831 0.256 -1.478) 2.367 5.010 ( 0.370 -4.993 -20.674) 21.271 5.942 ( -11.982 23.444 10.289) 28.268 6.312 ( -10.759 22.094 -8.289) 25.935 9.550 ( 9.036 -4.574 10.545) 14.621 9.687 ( 7.554 -6.166 3.747) 10.446 16.942 ( 1.456 -2.979 0.901) 3.436 17.201 ( 2.200 -6.263 -12.054) 13.761 18.315 ( -10.516 21.573 8.848) 25.578 18.600 ( -7.775 18.200 -5.583) 20.564 19.863 ( 1.602 -5.912 6.191) 8.709 20.097 ( 1.326 -5.355 -5.435) 7.745======================= Grid point 1450 (179/222) =======================q-point: ( 0.22 0.22 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.479 ( 1.161 2.011 9.799) 10.070 5.144 ( -1.057 -1.831 -19.290) 19.406 5.922 ( 8.316 14.403 3.447) 16.985 6.188 ( 10.296 17.833 -6.905) 21.719 8.840 ( 9.896 17.140 14.820) 24.726 9.169 ( 6.766 11.719 -1.696) 13.638 16.963 ( -1.225 -2.122 5.489) 6.011 17.282 ( -1.393 -2.414 -10.206) 10.580 18.302 ( 7.513 13.013 0.538) 15.036 18.310 ( 10.002 17.324 0.750) 20.019 20.008 ( -4.267 -7.391 6.183) 10.538 20.234 ( -4.222 -7.312 -5.410) 10.028======================= Grid point 1451 (180/222) =======================q-point: ( 0.28 0.22 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.528 ( 2.165 2.050 3.074) 4.283 5.068 ( -2.731 -5.202 -22.042) 22.812 6.174 ( 1.148 18.215 7.987) 19.923 6.488 ( 2.822 18.678 -7.143) 20.195 9.146 ( 10.719 7.489 12.829) 18.319 9.375 ( 7.710 3.463 1.404) 8.567 16.922 ( -0.530 -2.418 2.027) 3.199 17.204 ( -2.095 -5.599 -12.094) 13.491 18.527 ( 0.185 19.349 4.714) 19.916 18.645 ( 6.910 16.630 -1.092) 18.041 19.870 ( -2.534 -7.792 6.080) 10.204 20.102 ( -2.156 -7.417 -5.669) 9.581======================= Grid point 1452 (181/222) =======================q-point: ( 0.33 0.22 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.591 ( 2.237 2.149 -2.877) 4.231 4.967 ( -1.772 -5.989 -20.741) 21.661 6.324 ( -5.593 19.304 9.496) 22.229 6.663 ( -4.417 18.900 -7.483) 20.802 9.356 ( 8.965 -0.584 11.052) 14.243 9.501 ( 6.821 -3.726 3.787) 8.646 16.900 ( 0.464 -1.941 -1.109) 2.283 17.118 ( -0.285 -6.485 -12.083) 13.716 18.682 ( -5.869 20.776 6.903) 22.666 18.871 ( -1.120 17.640 -2.564) 17.860 19.771 ( 0.447 -7.854 6.283) 10.067 20.015 ( 0.568 -6.864 -5.935) 9.092======================= Grid point 1453 (182/222) =======================q-point: ( 0.39 0.22 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.628 ( -0.574 0.994 -5.657) 5.772 4.913 ( 2.510 -4.348 -19.471) 20.108 6.372 ( -10.494 18.176 9.902) 23.207 6.719 ( -10.012 17.340 -7.620) 21.424 9.435 ( 3.542 -6.135 10.151) 12.379 9.540 ( 4.430 -7.672 4.874) 10.111 16.895 ( 0.861 -1.491 -2.482) 3.020 17.080 ( 3.124 -5.411 -11.760) 13.317 18.736 ( -11.277 19.532 7.604) 23.801 18.952 ( -9.105 15.771 -3.227) 18.495 19.734 ( 4.001 -6.929 6.488) 10.301 19.986 ( 3.296 -5.708 -6.036) 8.937======================= Grid point 1470 (183/222) =======================q-point: ( 0.28 0.28 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.582 ( 1.852 3.208 -3.322) 4.976 4.952 ( -3.423 -5.929 -20.769) 21.868 6.478 ( 6.699 11.603 9.084) 16.188 6.804 ( 7.067 12.240 -7.170) 15.848 9.268 ( 2.691 4.661 11.250) 12.471 9.415 ( 0.432 0.748 3.844) 3.939 16.886 ( -0.596 -1.032 -1.866) 2.214 17.087 ( -3.227 -5.589 -12.003) 13.627 18.868 ( 8.005 13.865 4.952) 16.758 18.961 ( 8.164 14.141 0.150) 16.329 19.720 ( -4.020 -6.964 6.057) 10.067 19.968 ( -3.308 -5.729 -6.304) 9.138======================= Grid point 1471 (184/222) =======================q-point: ( 0.33 0.28 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.649 ( 1.159 3.615 -8.590) 9.392 4.846 ( -1.059 -5.843 -17.951) 18.908 6.635 ( -1.826 10.995 9.523) 14.659 6.972 ( -1.483 11.045 -7.415) 13.386 9.337 ( 2.824 -0.721 9.704) 10.132 9.414 ( 1.907 -4.353 5.832) 7.523 16.881 ( 0.237 0.245 -4.978) 4.989 16.997 ( -0.222 -5.278 -10.804) 12.026 19.067 ( -3.683 17.010 5.869) 18.367 19.186 ( 0.758 12.745 -0.376) 12.774 19.599 ( 0.492 -9.400 6.703) 11.555 19.881 ( 0.702 -6.154 -7.132) 9.446======================= Grid point 1489 (185/222) =======================q-point: ( 0.33 0.33 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 330Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.736 ( -2.471 -4.280 -13.757) 14.617 4.736 ( 2.471 4.280 -13.757) 14.617 6.749 ( -0.000 -0.000 9.526) 9.526 7.086 ( -0.000 -0.000 -7.494) 7.494 9.347 ( -0.981 -1.698 7.907) 8.146 9.347 ( 0.981 1.698 7.907) 8.146 16.913 ( -1.451 -2.514 -8.327) 8.818 16.913 ( 1.451 2.514 -8.327) 8.818 19.332 ( -0.381 -0.660 1.431) 1.622 19.332 ( 0.381 0.660 1.431) 1.622 19.413 ( 0.000 0.000 10.939) 10.939 19.804 ( 0.000 0.000 -8.668) 8.668======================= Grid point 1715 (186/222) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 111Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.139 ( 0.000 -0.000 -21.905) 21.905 3.139 ( 0.000 0.000 -21.905) 21.905 3.139 ( -0.000 -0.000 21.905) 21.905 3.139 ( 0.000 0.000 21.905) 21.905 6.948 ( 0.000 -0.000 -56.022) 56.022 6.948 ( -0.000 -0.000 56.022) 56.022 16.286 ( 0.000 -0.000 -2.220) 2.220 16.286 ( -0.000 0.000 -2.220) 2.220 16.286 ( 0.000 0.000 2.220) 2.220 16.286 ( -0.000 -0.000 2.220) 2.220 20.844 ( 0.000 -0.000 -6.260) 6.260 20.844 ( 0.000 -0.000 6.260) 6.260======================= Grid point 1717 (187/222) =======================q-point: ( 0.06 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.242 ( 8.541 4.931 -21.169) 23.354 3.242 ( 8.541 4.931 21.169) 23.354 3.431 ( 23.056 13.311 -20.229) 33.436 3.431 ( 23.056 13.311 20.229) 33.436 6.937 ( -0.552 -0.319 -55.020) 55.024 6.937 ( -0.552 -0.319 55.020) 55.024 16.326 ( 3.379 1.951 -2.642) 4.712 16.326 ( 3.379 1.951 2.642) 4.712 16.432 ( 11.839 6.835 -3.132) 14.025 16.432 ( 11.839 6.835 3.132) 14.025 20.803 ( -3.294 -1.902 -5.757) 6.900 20.803 ( -3.294 -1.902 5.757) 6.900======================= Grid point 1719 (188/222) =======================q-point: ( 0.11 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.514 ( 14.209 8.204 -19.377) 25.390 3.514 ( 14.209 8.204 19.377) 25.390 4.077 ( 29.362 16.952 -18.903) 38.818 4.077 ( 29.362 16.952 18.903) 38.818 6.961 ( 3.784 2.185 -50.488) 50.677 6.961 ( 3.784 2.185 50.488) 50.677 16.438 ( 6.051 3.493 -3.591) 7.856 16.438 ( 6.051 3.493 3.591) 7.856 16.788 ( 17.442 10.070 -5.759) 20.948 16.788 ( 17.442 10.070 5.759) 20.948 20.709 ( -4.347 -2.510 -5.046) 7.118 20.709 ( -4.347 -2.510 5.046) 7.118======================= Grid point 1721 (189/222) =======================q-point: ( 0.17 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.875 ( 16.176 9.339 -17.345) 25.490 3.875 ( 16.176 9.339 17.345) 25.490 4.677 ( 20.318 11.730 -22.382) 32.425 4.677 ( 20.318 11.730 22.382) 32.425 7.170 ( 15.062 8.696 -39.784) 43.419 7.170 ( 15.062 8.696 39.784) 43.419 16.599 ( 7.563 4.366 -4.704) 9.919 16.599 ( 7.563 4.366 4.704) 9.919 17.185 ( 15.670 9.047 -10.010) 20.678 17.185 ( 15.670 9.047 10.010) 20.678 20.617 ( -3.275 -1.891 -5.233) 6.456 20.617 ( -3.275 -1.891 5.233) 6.456======================= Grid point 1723 (190/222) =======================q-point: ( 0.22 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.244 ( 15.158 8.752 -15.680) 23.499 4.244 ( 15.158 8.752 15.680) 23.499 4.995 ( 7.614 4.396 -27.556) 28.924 4.995 ( 7.614 4.396 27.556) 28.924 7.661 ( 26.108 15.073 -26.350) 40.039 7.661 ( 26.108 15.073 26.350) 40.039 16.781 ( 7.835 4.524 -5.804) 10.749 16.781 ( 7.835 4.524 5.804) 10.749 17.486 ( 9.853 5.689 -14.285) 18.262 17.486 ( 9.853 5.689 14.285) 18.262 20.556 ( -2.251 -1.300 -6.058) 6.593 20.556 ( -2.251 -1.300 6.058) 6.593======================= Grid point 1725 (191/222) =======================q-point: ( 0.28 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.566 ( 12.306 7.105 -14.558) 20.344 4.566 ( 12.306 7.105 14.558) 20.344 5.081 ( 0.706 0.408 -28.150) 28.162 5.081 ( 0.706 0.408 28.150) 28.162 8.321 ( 29.237 16.880 -16.812) 37.714 8.321 ( 29.237 16.880 16.812) 37.714 16.956 ( 7.091 4.094 -6.759) 10.617 16.956 ( 7.091 4.094 6.759) 10.617 17.645 ( 4.091 2.362 -16.569) 17.229 17.645 ( 4.091 2.362 16.569) 17.229 20.498 ( -2.988 -1.725 -6.518) 7.375 20.498 ( -2.988 -1.725 6.518) 7.375======================= Grid point 1727 (192/222) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.812 ( 8.719 5.034 -13.830) 17.107 4.812 ( 8.719 5.034 13.830) 17.107 5.062 ( -1.797 -1.037 -24.719) 24.806 5.062 ( -1.797 -1.037 24.719) 24.806 8.976 ( 26.278 15.172 -11.035) 32.288 8.976 ( 26.278 15.172 11.035) 32.288 17.106 ( 5.681 3.280 -7.464) 9.937 17.106 ( 5.681 3.280 7.464) 9.937 17.694 ( 0.459 0.265 -16.407) 16.415 17.694 ( 0.459 0.265 16.407) 16.415 20.408 ( -4.801 -2.772 -6.371) 8.445 20.408 ( -4.801 -2.772 6.371) 8.445======================= Grid point 1729 (193/222) =======================q-point: ( 0.39 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.974 ( 5.263 3.038 -13.294) 14.617 4.974 ( 5.263 3.038 13.294) 14.617 5.012 ( -2.237 -1.291 -19.438) 19.609 5.012 ( -2.237 -1.291 19.438) 19.609 9.517 ( 19.685 11.365 -7.226) 23.852 9.517 ( 19.685 11.365 7.226) 23.852 17.218 ( 3.914 2.260 -7.887) 9.090 17.218 ( 3.914 2.260 7.887) 9.090 17.684 ( -0.925 -0.534 -14.719) 14.758 17.684 ( -0.925 -0.534 14.719) 14.758 20.283 ( -5.579 -3.221 -6.049) 8.837 20.283 ( -5.579 -3.221 6.049) 8.837======================= Grid point 1731 (194/222) =======================q-point: ( 0.44 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.967 ( -1.473 -0.850 -14.068) 14.171 4.967 ( -1.473 -0.850 14.068) 14.171 5.062 ( 2.385 1.377 -12.903) 13.194 5.062 ( 2.385 1.377 12.903) 13.194 9.873 ( 10.578 6.107 -4.560) 13.038 9.873 ( 10.578 6.107 4.560) 13.038 17.287 ( 1.987 1.147 -8.080) 8.399 17.287 ( 1.987 1.147 8.080) 8.399 17.662 ( -0.792 -0.457 -12.853) 12.885 17.662 ( -0.792 -0.457 12.853) 12.885 20.168 ( -3.846 -2.221 -5.894) 7.380 20.168 ( -3.846 -2.221 5.894) 7.380======================= Grid point 1733 (195/222) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.949 ( 0.000 0.000 -11.436) 11.436 4.949 ( 0.000 0.000 11.436) 11.436 5.089 ( 0.000 0.000 -12.750) 12.750 5.089 ( 0.000 0.000 12.750) 12.750 9.998 ( 0.000 0.000 -3.386) 3.386 9.998 ( 0.000 0.000 3.386) 3.386 17.310 ( 0.000 0.000 -8.130) 8.130 17.310 ( 0.000 0.000 8.130) 8.130 17.653 ( 0.000 0.000 -12.047) 12.047 17.653 ( 0.000 0.000 12.047) 12.047 20.121 ( 0.000 0.000 -5.878) 5.878 20.121 ( 0.000 0.000 5.878) 5.878======================= Grid point 1755 (196/222) =======================q-point: ( 0.06 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.445 ( 8.379 14.513 -19.736) 25.891 3.445 ( 8.379 14.513 19.736) 25.891 3.880 ( 16.388 28.384 -18.829) 37.799 3.880 ( 16.388 28.384 18.829) 37.799 6.943 ( 1.064 1.843 -52.244) 52.287 6.943 ( 1.064 1.843 52.244) 52.287 16.408 ( 3.430 5.941 -2.425) 7.276 16.408 ( 3.430 5.941 2.425) 7.276 16.676 ( 9.426 16.327 -4.393) 19.358 16.676 ( 9.426 16.327 4.393) 19.358 20.735 ( -2.530 -4.381 -5.167) 7.232 20.735 ( -2.530 -4.381 5.167) 7.232======================= Grid point 1757 (197/222) =======================q-point: ( 0.11 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.790 ( 11.121 18.385 -17.709) 27.844 3.790 ( 11.121 18.385 17.709) 27.844 4.460 ( 19.640 19.071 -20.401) 34.142 4.460 ( 19.640 19.071 20.401) 34.142 7.059 ( 7.810 8.437 -44.433) 45.896 7.059 ( 7.810 8.437 44.433) 45.896 16.556 ( 5.193 8.020 -3.208) 10.079 16.556 ( 5.193 8.020 3.208) 10.079 17.038 ( 13.137 13.784 -7.786) 20.572 17.038 ( 13.137 13.784 7.786) 20.572 20.644 ( -2.893 -3.650 -4.984) 6.821 20.644 ( -2.893 -3.650 4.984) 6.821======================= Grid point 1759 (198/222) =======================q-point: ( 0.17 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.173 ( 10.183 19.302 -15.692) 26.879 4.173 ( 10.183 19.302 15.692) 26.879 4.879 ( 12.094 7.899 -25.291) 29.125 4.879 ( 12.094 7.899 25.291) 29.125 7.418 ( 19.045 15.868 -31.761) 40.290 7.418 ( 19.045 15.868 31.761) 40.290 16.739 ( 5.427 9.191 -4.448) 11.564 16.739 ( 5.427 9.191 4.448) 11.564 17.372 ( 11.096 8.990 -11.957) 18.626 17.372 ( 11.096 8.990 11.957) 18.626 20.569 ( -1.925 -2.957 -5.586) 6.607 20.569 ( -1.925 -2.957 5.586) 6.607======================= Grid point 1761 (199/222) =======================q-point: ( 0.22 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.514 ( 7.686 16.462 -13.871) 22.858 4.514 ( 7.686 16.462 13.871) 22.858 5.064 ( 3.880 3.454 -26.923) 27.420 5.064 ( 3.880 3.454 26.923) 27.420 8.003 ( 26.520 18.237 -20.541) 38.182 8.003 ( 26.520 18.237 20.541) 38.182 16.920 ( 4.686 8.694 -5.622) 11.365 16.920 ( 4.686 8.694 5.622) 11.365 17.595 ( 6.240 5.409 -14.833) 16.976 17.595 ( 6.240 5.409 14.833) 16.976 20.509 ( -1.567 -3.461 -6.258) 7.321 20.509 ( -1.567 -3.461 6.258) 7.321======================= Grid point 1763 (200/222) =======================q-point: ( 0.28 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.757 ( 5.147 8.657 -12.682) 16.194 4.757 ( 5.147 8.657 12.682) 16.194 5.131 ( -1.278 7.318 -21.488) 22.736 5.131 ( -1.278 7.318 21.488) 22.736 8.657 ( 27.410 16.000 -13.424) 34.460 8.657 ( 27.410 16.000 13.424) 34.460 17.069 ( 3.721 6.086 -6.639) 9.745 17.069 ( 3.721 6.086 6.639) 9.745 17.710 ( 1.358 4.939 -15.228) 16.066 17.710 ( 1.358 4.939 15.228) 16.066 20.433 ( -2.599 -4.803 -6.401) 8.414 20.433 ( -2.599 -4.803 6.401) 8.414======================= Grid point 1765 (201/222) =======================q-point: ( 0.33 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.862 ( 3.237 -1.423 -14.790) 15.207 4.862 ( 3.237 -1.423 14.790) 15.207 5.192 ( -4.569 14.967 -13.465) 20.645 5.192 ( -4.569 14.967 13.465) 20.645 9.249 ( 23.643 11.505 -8.905) 27.760 9.249 ( 23.643 11.505 8.905) 27.760 17.169 ( 3.181 1.743 -7.534) 8.362 17.169 ( 3.181 1.743 7.534) 8.362 17.759 ( -2.434 7.332 -13.718) 15.744 17.759 ( -2.434 7.332 13.718) 15.744 20.322 ( -3.868 -5.600 -6.176) 9.191 20.322 ( -3.868 -5.600 6.176) 9.191======================= Grid point 1767 (202/222) =======================q-point: ( 0.39 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.870 ( 2.274 -5.174 -14.645) 15.698 4.870 ( 2.274 -5.174 14.645) 15.698 5.259 ( -6.789 17.236 -11.761) 21.943 5.259 ( -6.789 17.236 11.761) 21.943 9.692 ( 16.624 5.805 -5.754) 18.525 9.692 ( 16.624 5.805 5.754) 18.525 17.219 ( 3.216 -2.587 -8.199) 9.179 17.219 ( 3.216 -2.587 8.199) 9.179 17.782 ( -5.082 10.490 -11.952) 16.695 17.782 ( -5.082 10.490 11.952) 16.695 20.199 ( -3.601 -4.866 -5.967) 8.500 20.199 ( -3.601 -4.866 5.967) 8.500======================= Grid point 1769 (203/222) =======================q-point: ( 0.44 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.856 ( 2.553 -5.369 -12.326) 13.685 4.856 ( 2.553 -5.369 12.326) 13.685 5.296 ( -8.582 16.718 -11.737) 22.156 5.296 ( -8.582 16.718 11.737) 22.156 9.931 ( 7.267 -0.473 -3.734) 8.184 9.931 ( 7.267 -0.473 3.734) 8.184 17.236 ( 3.344 -5.104 -8.476) 10.444 17.236 ( 3.344 -5.104 8.476) 10.444 17.794 ( -6.707 12.243 -11.043) 17.799 17.794 ( -6.707 12.243 11.043) 17.799 20.116 ( -1.010 -2.775 -5.908) 6.605 20.116 ( -1.010 -2.775 5.908) 6.605======================= Grid point 1793 (204/222) =======================q-point: ( 0.11 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.203 ( 12.154 21.051 -14.951) 28.538 4.203 ( 12.154 21.051 14.951) 28.538 4.794 ( 7.808 13.523 -23.874) 28.527 4.794 ( 7.808 13.523 23.874) 28.527 7.330 ( 10.773 18.660 -34.069) 40.310 7.330 ( 10.773 18.660 34.069) 40.310 16.745 ( 5.873 10.173 -2.203) 11.951 16.745 ( 5.873 10.173 2.203) 11.951 17.313 ( 7.437 12.881 -10.260) 18.069 17.313 ( 7.437 12.881 10.260) 18.069 20.570 ( -2.086 -3.614 -5.320) 6.762 20.570 ( -2.086 -3.614 5.320) 6.762======================= Grid point 1795 (205/222) =======================q-point: ( 0.17 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.582 ( 6.848 18.464 -9.394) 21.819 4.582 ( 6.848 18.464 9.394) 21.819 5.020 ( 6.900 7.893 -22.346) 24.683 5.020 ( 6.900 7.893 22.346) 24.683 7.799 ( 18.792 21.441 -23.390) 36.877 7.799 ( 18.792 21.441 23.390) 36.877 16.943 ( 4.462 10.106 -2.488) 11.324 16.943 ( 4.462 10.106 2.488) 11.324 17.547 ( 6.884 8.732 -11.689) 16.133 17.547 ( 6.884 8.732 11.689) 16.133 20.497 ( -1.861 -4.182 -5.833) 7.415 20.497 ( -1.861 -4.182 5.833) 7.415======================= Grid point 1797 (206/222) =======================q-point: ( 0.22 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.780 ( 1.870 6.496 -12.935) 14.595 4.780 ( 1.870 6.496 12.935) 14.595 5.233 ( 3.745 15.918 -12.119) 20.354 5.233 ( 3.745 15.918 12.119) 20.354 8.378 ( 23.284 18.637 -15.672) 33.691 8.378 ( 23.284 18.637 15.672) 33.691 17.087 ( 2.136 6.463 -4.892) 8.382 17.087 ( 2.136 6.463 4.892) 8.382 17.734 ( 4.284 9.355 -11.099) 15.135 17.734 ( 4.284 9.355 11.099) 15.135 20.414 ( -1.958 -5.875 -6.128) 8.712 20.414 ( -1.958 -5.875 6.128) 8.712======================= Grid point 1799 (207/222) =======================q-point: ( 0.28 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.820 ( 0.638 -1.114 -17.831) 17.877 4.820 ( 0.638 -1.114 17.831) 17.877 5.443 ( -1.968 21.546 -9.861) 23.777 5.443 ( -1.968 21.546 9.861) 23.777 8.953 ( 23.329 13.065 -10.597) 28.762 8.953 ( 23.329 13.065 10.597) 28.762 17.148 ( 0.903 0.882 -7.307) 7.415 17.148 ( 0.903 0.882 7.307) 7.415 17.888 ( 0.249 13.228 -9.886) 16.516 17.888 ( 0.249 13.228 9.886) 16.516 20.309 ( -2.427 -7.255 -6.146) 9.813 20.309 ( -2.427 -7.255 6.146) 9.813======================= Grid point 1801 (208/222) =======================q-point: ( 0.33 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.803 ( 0.592 -3.649 -16.443) 16.854 4.803 ( 0.592 -3.649 16.443) 16.854 5.590 ( -6.864 22.846 -10.350) 26.003 5.590 ( -6.864 22.846 10.350) 26.003 9.431 ( 19.546 6.473 -7.071) 21.771 9.431 ( 19.546 6.473 7.071) 21.771 17.150 ( 1.126 -3.420 -8.272) 9.022 17.150 ( 1.126 -3.420 8.272) 9.022 18.006 ( -4.025 16.595 -9.378) 19.482 18.006 ( -4.025 16.595 9.378) 19.482 20.191 ( -2.433 -7.090 -6.062) 9.640 20.191 ( -2.433 -7.090 6.062) 9.640======================= Grid point 1803 (209/222) =======================q-point: ( 0.39 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.777 ( 1.168 -4.138 -13.156) 13.840 4.777 ( 1.168 -4.138 13.156) 13.840 5.668 ( -10.270 22.632 -10.639) 27.034 5.668 ( -10.270 22.632 10.639) 27.034 9.747 ( 12.699 -0.291 -4.554) 13.494 9.747 ( 12.699 -0.291 4.554) 13.494 17.131 ( 2.194 -5.491 -8.187) 10.099 17.131 ( 2.194 -5.491 8.187) 10.099 18.079 ( -7.594 18.034 -9.334) 21.680 18.079 ( -7.594 18.034 9.334) 21.680 20.095 ( -1.049 -5.366 -6.011) 8.125 20.095 ( -1.049 -5.366 6.011) 8.125======================= Grid point 1805 (210/222) =======================q-point: ( 0.44 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.766 ( 2.164 -3.748 -11.359) 12.156 4.766 ( 2.164 -3.748 11.359) 12.156 5.692 ( -12.577 21.783 -10.710) 27.339 5.692 ( -12.577 21.783 10.710) 27.339 9.858 ( 3.723 -6.448 -3.453) 8.208 9.858 ( 3.723 -6.448 3.453) 8.208 17.122 ( 3.307 -5.728 -8.011) 10.388 17.122 ( 3.307 -5.728 8.011) 10.388 18.104 ( -10.188 17.646 -9.356) 22.421 18.104 ( -10.188 17.646 9.356) 22.421 20.057 ( 1.840 -3.188 -6.003) 7.041 20.057 ( 1.840 -3.188 6.003) 7.041======================= Grid point 1833 (211/222) =======================q-point: ( 0.17 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.799 ( 1.976 3.422 -14.123) 14.665 4.799 ( 1.976 3.422 14.123) 14.665 5.288 ( 10.311 17.860 -1.264) 20.662 5.288 ( 10.311 17.860 1.264) 20.662 8.262 ( 13.828 23.951 -16.699) 32.306 8.262 ( 13.828 23.951 16.699) 32.306 17.104 ( 2.951 5.112 -3.548) 6.886 17.104 ( 2.951 5.112 3.548) 6.886 17.744 ( 6.455 11.180 -7.513) 14.937 17.744 ( 6.455 11.180 7.513) 14.937 20.399 ( -3.186 -5.518 -5.907) 8.689 20.399 ( -3.186 -5.518 5.907) 8.689======================= Grid point 1835 (212/222) =======================q-point: ( 0.22 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.807 ( -0.610 -1.585 -19.737) 19.810 4.807 ( -0.610 -1.585 19.737) 19.810 5.642 ( 5.830 21.673 -6.598) 23.394 5.642 ( 5.830 21.673 6.598) 23.394 8.743 ( 16.853 17.331 -11.808) 26.904 8.743 ( 16.853 17.331 11.808) 26.904 17.147 ( -0.262 -0.347 -7.452) 7.465 17.147 ( -0.262 -0.347 7.452) 7.465 17.988 ( 5.488 15.329 -4.358) 16.855 17.988 ( 5.488 15.329 4.358) 16.855 20.278 ( -3.051 -7.439 -5.927) 9.989 20.278 ( -3.051 -7.439 5.927) 9.989======================= Grid point 1837 (213/222) =======================q-point: ( 0.28 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.770 ( -0.625 -3.229 -17.937) 18.236 4.770 ( -0.625 -3.229 17.937) 18.236 5.908 ( -1.282 23.082 -8.612) 24.669 5.908 ( -1.282 23.082 8.612) 24.669 9.179 ( 17.083 9.339 -8.196) 21.124 9.179 ( 17.083 9.339 8.196) 21.124 17.110 ( -0.853 -3.964 -8.407) 9.333 17.110 ( -0.853 -3.964 8.407) 9.333 18.221 ( 0.956 18.750 -5.370) 19.528 18.221 ( 0.956 18.750 5.370) 19.528 20.150 ( -2.236 -8.193 -6.007) 10.402 20.150 ( -2.236 -8.193 6.007) 10.402======================= Grid point 1839 (214/222) =======================q-point: ( 0.33 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.728 ( 0.023 -3.640 -14.072) 14.535 4.728 ( 0.023 -3.640 14.072) 14.535 6.066 ( -7.201 23.461 -9.418) 26.286 6.066 ( -7.201 23.461 9.418) 26.286 9.510 ( 14.102 1.478 -5.439) 15.186 9.510 ( 14.102 1.478 5.439) 15.186 17.054 ( 0.228 -5.528 -7.714) 9.494 17.054 ( 0.228 -5.528 7.714) 9.494 18.389 ( -4.519 20.430 -6.767) 21.990 18.389 ( -4.519 20.430 6.767) 21.990 20.044 ( -0.710 -7.379 -6.125) 9.616 20.044 ( -0.710 -7.379 6.125) 9.616======================= Grid point 1841 (215/222) =======================q-point: ( 0.39 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.702 ( 1.107 -3.318 -10.573) 11.136 4.702 ( 1.107 -3.318 10.573) 11.136 6.137 ( -11.322 22.942 -9.731) 27.372 6.137 ( -11.322 22.942 9.731) 27.372 9.689 ( 8.240 -5.181 -3.608) 10.381 9.689 ( 8.240 -5.181 3.608) 10.381 17.016 ( 2.051 -5.567 -6.852) 9.063 17.016 ( 2.051 -5.567 6.852) 9.063 18.473 ( -9.283 20.241 -7.490) 23.494 18.473 ( -9.283 20.241 7.490) 23.494 19.984 ( 1.490 -5.683 -6.199) 8.541 19.984 ( 1.490 -5.683 6.199) 8.541======================= Grid point 1871 (216/222) =======================q-point: ( 0.22 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.759 ( -1.629 -2.822 -18.498) 18.783 4.759 ( -1.629 -2.822 18.498) 18.783 6.045 ( 10.144 17.570 -7.643) 21.680 6.045 ( 10.144 17.570 7.643) 21.680 9.069 ( 8.525 14.766 -8.666) 19.126 9.069 ( 8.525 14.766 8.666) 19.126 17.098 ( -2.218 -3.842 -8.485) 9.575 17.098 ( -2.218 -3.842 8.485) 9.575 18.313 ( 9.223 15.974 -0.389) 18.449 18.313 ( 9.223 15.974 0.389) 18.449 20.125 ( -4.305 -7.457 -5.886) 10.431 20.125 ( -4.305 -7.457 5.886) 10.431======================= Grid point 1873 (217/222) =======================q-point: ( 0.28 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.703 ( -1.105 -3.177 -14.682) 15.062 4.703 ( -1.105 -3.177 14.682) 15.062 6.337 ( 2.199 18.851 -8.415) 20.760 6.337 ( 2.199 18.851 8.415) 20.760 9.330 ( 9.305 5.731 -6.008) 12.471 9.330 ( 9.305 5.731 6.008) 12.471 17.013 ( -1.802 -5.158 -7.430) 9.223 17.013 ( -1.802 -5.158 7.430) 9.223 18.604 ( 3.626 18.464 -3.115) 19.073 18.604 ( 3.626 18.464 3.115) 19.073 19.988 ( -2.323 -7.767 -6.092) 10.141 19.988 ( -2.323 -7.767 6.092) 10.141======================= Grid point 1875 (218/222) =======================q-point: ( 0.33 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.661 ( -0.064 -2.894 -10.152) 10.557 4.661 ( -0.064 -2.894 10.152) 10.557 6.504 ( -4.917 19.185 -8.940) 21.729 6.504 ( -4.917 19.185 8.940) 21.729 9.501 ( 7.884 -1.954 -3.826) 8.979 9.501 ( 7.884 -1.954 3.826) 8.979 16.944 ( -0.011 -5.047 -5.740) 7.643 16.944 ( -0.011 -5.047 5.740) 7.643 18.798 ( -3.628 19.509 -4.970) 20.456 18.798 ( -3.628 19.509 4.970) 20.456 19.894 ( 0.629 -7.508 -6.451) 9.919 19.894 ( 0.629 -7.508 6.451) 9.919======================= Grid point 1877 (219/222) =======================q-point: ( 0.39 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.646 ( 1.275 -2.209 -7.656) 8.070 4.646 ( 1.275 -2.209 7.656) 8.070 6.557 ( -10.238 17.732 -9.128) 22.418 6.557 ( -10.238 17.732 9.128) 22.418 9.561 ( 3.895 -6.747 -2.779) 8.271 9.561 ( 3.895 -6.747 2.779) 8.271 16.917 ( 2.317 -4.013 -4.854) 6.711 16.917 ( 2.317 -4.013 4.854) 6.711 18.866 ( -10.319 17.873 -5.667) 21.402 18.866 ( -10.319 17.873 5.667) 21.402 19.862 ( 3.719 -6.442 -6.648) 9.976 19.862 ( 3.719 -6.442 6.648) 9.976======================= Grid point 1911 (220/222) =======================q-point: ( 0.28 0.28 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.647 ( -1.312 -2.273 -10.033) 10.371 4.647 ( -1.312 -2.273 10.033) 10.371 6.651 ( 6.930 12.003 -8.596) 16.309 6.651 ( 6.930 12.003 8.596) 16.309 9.415 ( 1.653 2.862 -3.889) 5.104 9.415 ( 1.653 2.862 3.889) 5.104 16.918 ( -2.310 -4.000 -5.272) 7.009 16.918 ( -2.310 -4.000 5.272) 7.009 18.940 ( 8.220 14.238 -2.403) 16.616 18.940 ( 8.220 14.238 2.403) 16.616 19.842 ( -3.751 -6.496 -6.539) 9.951 19.842 ( -3.751 -6.496 6.539) 9.951======================= Grid point 1913 (221/222) =======================q-point: ( 0.33 0.28 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.615 ( -0.028 -1.605 -5.318) 5.555 4.615 ( -0.028 -1.605 5.318) 5.555 6.814 ( -1.628 10.996 -8.843) 14.204 6.814 ( -1.628 10.996 8.843) 14.204 9.451 ( 2.355 -2.413 -2.029) 3.935 9.451 ( 2.355 -2.413 2.029) 3.935 16.861 ( -0.018 -2.940 -3.028) 4.220 16.861 ( -0.018 -2.940 3.028) 4.220 19.153 ( -1.708 15.105 -3.068) 15.508 19.153 ( -1.708 15.105 3.068) 15.508 19.738 ( 0.839 -7.969 -7.523) 10.991 19.738 ( 0.839 -7.969 7.523) 10.991======================= Grid point 1949 (222/222) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.97e-04 1.97e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.599 ( -0.000 -0.000 0.000) 0.000 4.599 ( -0.000 -0.000 0.000) 0.000 6.928 ( -0.000 -0.000 -8.870) 8.870 6.928 ( -0.000 -0.000 8.870) 8.870 9.424 ( -0.000 -0.000 0.000) 0.000 9.424 ( -0.000 -0.000 0.000) 0.000 16.831 ( -0.000 -0.000 0.000) 0.000 16.831 ( -0.000 -0.000 0.000) 0.000 19.345 ( -0.000 -0.000 0.000) 0.000 19.345 ( -0.000 -0.000 0.000) 0.000 19.620 ( 0.000 0.000 -10.286) 10.286 19.620 ( 0.000 0.000 10.286) 10.286=================== 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 3/38880 10.0 3461.534 3461.534 4642.638 -0.000 0.000 -0.000 3/38880 20.0 6170.579 6170.579 7353.090 -0.000 0.000 -0.000 3/38880 30.0 3936.254 3936.254 4676.360 -0.000 0.000 -0.000 3/38880 40.0 2659.327 2659.327 3051.004 -0.000 0.000 -0.000 3/38880 50.0 1960.580 1960.580 2199.069 -0.000 0.000 -0.000 3/38880 60.0 1516.361 1516.361 1680.044 -0.000 0.000 -0.000 3/38880 70.0 1218.993 1218.993 1340.102 -0.000 0.000 -0.000 3/38880 80.0 1013.005 1013.005 1106.837 -0.000 0.000 -0.000 3/38880 90.0 864.638 864.638 939.284 -0.000 0.000 -0.000 3/38880 100.0 753.233 753.233 813.353 -0.000 0.000 -0.000 3/38880 110.0 666.335 666.335 714.949 -0.000 0.000 -0.000 3/38880 120.0 596.431 596.431 635.777 -0.000 0.000 -0.000 3/38880 130.0 538.882 538.882 570.784 -0.000 0.000 -0.000 3/38880 140.0 490.707 490.707 516.694 -0.000 0.000 -0.000 3/38880 150.0 449.887 449.887 471.224 -0.000 0.000 -0.000 3/38880 160.0 414.982 414.982 432.686 -0.000 0.000 -0.000 3/38880 170.0 384.909 384.909 399.780 -0.000 0.000 -0.000 3/38880 180.0 358.832 358.832 371.486 -0.000 0.000 -0.000 3/38880 190.0 336.084 336.084 346.992 -0.000 0.000 -0.000 3/38880 200.0 316.126 316.126 325.646 -0.000 0.000 -0.000 3/38880 210.0 298.518 298.518 306.922 -0.000 0.000 -0.000 3/38880 220.0 282.900 282.900 290.396 -0.000 0.000 -0.000 3/38880 230.0 268.975 268.975 275.722 -0.000 0.000 -0.000 3/38880 240.0 256.495 256.495 262.618 -0.000 0.000 -0.000 3/38880 250.0 245.255 245.255 250.851 -0.000 0.000 -0.000 3/38880 260.0 235.086 235.086 240.231 -0.000 0.000 -0.000 3/38880 270.0 225.844 225.844 230.600 0.000 0.000 -0.000 3/38880 280.0 217.408 217.408 221.825 0.000 0.000 -0.000 3/38880 290.0 209.677 209.677 213.797 0.000 0.000 -0.000 3/38880 300.0 202.565 202.565 206.421 0.000 0.000 -0.000 3/38880 310.0 196.000 196.000 199.620 0.000 0.000 -0.000 3/38880 320.0 189.919 189.919 193.327 0.000 0.000 -0.000 3/38880 330.0 184.269 184.269 187.484 0.000 0.000 -0.000 3/38880 340.0 179.003 179.003 182.044 0.000 0.000 -0.000 3/38880 350.0 174.081 174.081 176.963 0.000 0.000 -0.000 3/38880 360.0 169.470 169.470 172.205 0.000 0.000 -0.000 3/38880 370.0 165.138 165.138 167.739 0.000 0.000 -0.000 3/38880 380.0 161.061 161.061 163.536 0.000 0.000 -0.000 3/38880 390.0 157.214 157.214 159.573 0.000 0.000 -0.000 3/38880 400.0 153.577 153.577 155.829 0.000 0.000 -0.000 3/38880 410.0 150.132 150.132 152.284 0.000 0.000 -0.000 3/38880 420.0 146.864 146.864 148.921 0.000 0.000 -0.000 3/38880 430.0 143.757 143.757 145.727 0.000 0.000 -0.000 3/38880 440.0 140.800 140.800 142.687 0.000 0.000 -0.000 3/38880 450.0 137.981 137.981 139.790 0.000 0.000 -0.000 3/38880 460.0 135.289 135.289 137.025 0.000 0.000 -0.000 3/38880 470.0 132.716 132.716 134.382 0.000 0.000 -0.000 3/38880 480.0 130.254 130.254 131.854 0.000 0.000 -0.000 3/38880 490.0 127.894 127.894 129.432 0.000 0.000 -0.000 3/38880 500.0 125.629 125.629 127.109 0.000 0.000 -0.000 3/38880 510.0 123.455 123.455 124.878 0.000 0.000 -0.000 3/38880 520.0 121.364 121.364 122.734 0.000 0.000 -0.000 3/38880 530.0 119.353 119.353 120.672 0.000 0.000 -0.000 3/38880 540.0 117.415 117.415 118.686 0.000 0.000 -0.000 3/38880 550.0 115.547 115.547 116.772 0.000 0.000 -0.000 3/38880 560.0 113.745 113.745 114.926 0.000 0.000 -0.000 3/38880 570.0 112.004 112.004 113.144 0.000 0.000 -0.000 3/38880 580.0 110.323 110.323 111.422 0.000 0.000 -0.000 3/38880 590.0 108.697 108.697 109.757 0.000 0.000 -0.000 3/38880 600.0 107.123 107.123 108.147 0.000 0.000 -0.000 3/38880 610.0 105.599 105.599 106.588 0.000 0.000 -0.000 3/38880 620.0 104.123 104.123 105.077 0.000 0.000 -0.000 3/38880 630.0 102.691 102.691 103.613 0.000 0.000 -0.000 3/38880 640.0 101.303 101.303 102.193 0.000 0.000 -0.000 3/38880 650.0 99.955 99.955 100.816 0.000 0.000 -0.000 3/38880 660.0 98.646 98.646 99.478 0.000 0.000 -0.000 3/38880 670.0 97.374 97.374 98.178 0.000 0.000 -0.000 3/38880 680.0 96.138 96.138 96.915 0.000 0.000 -0.000 3/38880 690.0 94.935 94.935 95.686 0.000 0.000 -0.000 3/38880 700.0 93.765 93.765 94.491 0.000 0.000 -0.000 3/38880 710.0 92.625 92.625 93.328 0.000 0.000 -0.000 3/38880 720.0 91.516 91.516 92.195 0.000 0.000 -0.000 3/38880 730.0 90.435 90.435 91.092 0.000 0.000 -0.000 3/38880 740.0 89.381 89.381 90.017 0.000 0.000 -0.000 3/38880 750.0 88.353 88.353 88.969 0.000 0.000 -0.000 3/38880 760.0 87.351 87.351 87.946 0.000 0.000 -0.000 3/38880 770.0 86.373 86.373 86.949 0.000 0.000 -0.000 3/38880 780.0 85.418 85.418 85.975 0.000 0.000 -0.000 3/38880 790.0 84.486 84.486 85.025 0.000 0.000 -0.000 3/38880 800.0 83.575 83.575 84.096 0.000 0.000 -0.000 3/38880 810.0 82.685 82.685 83.189 0.000 0.000 -0.000 3/38880 820.0 81.815 81.815 82.303 0.000 0.000 -0.000 3/38880 830.0 80.965 80.965 81.437 0.000 0.000 -0.000 3/38880 840.0 80.133 80.133 80.589 0.000 0.000 -0.000 3/38880 850.0 79.319 79.319 79.761 0.000 0.000 -0.000 3/38880 860.0 78.523 78.523 78.950 0.000 0.000 -0.000 3/38880 870.0 77.743 77.743 78.156 0.000 0.000 -0.000 3/38880 880.0 76.980 76.980 77.379 0.000 0.000 -0.000 3/38880 890.0 76.233 76.233 76.619 0.000 0.000 -0.000 3/38880 900.0 75.500 75.500 75.874 0.000 0.000 -0.000 3/38880 910.0 74.783 74.783 75.144 0.000 0.000 -0.000 3/38880 920.0 74.080 74.080 74.428 0.000 0.000 -0.000 3/38880 930.0 73.390 73.390 73.727 0.000 0.000 -0.000 3/38880 940.0 72.714 72.714 73.040 0.000 0.000 -0.000 3/38880 950.0 72.051 72.051 72.366 0.000 0.000 -0.000 3/38880 960.0 71.401 71.401 71.705 0.000 0.000 -0.000 3/38880 970.0 70.763 70.763 71.056 0.000 0.000 -0.000 3/38880 980.0 70.137 70.137 70.420 0.000 0.000 -0.000 3/38880 990.0 69.522 69.522 69.796 0.000 0.000 -0.000 3/38880 1000.0 68.919 68.919 69.183 0.000 0.000 -0.000 3/38880Thermal conductivity related properties were written into "kappa-m181810.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:39:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | 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