----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:52:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.907474548249121 0.000000000000000 0.000000000000000 b -1.453737274124561 2.517946819640423 0.000000000000000 c 0.000000000000000 0.000000000000000 10.421594890000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 *3 O 0.33333333333333 0.66666666666667 0.12230796711568 15.999 4 O 0.33333333333333 0.66666666666667 0.37769203288433 15.999 5 O 0.66666666666667 0.33333333333333 0.62230796711568 15.999 6 O 0.66666666666667 0.33333333333333 0.87769203288432 15.999 *7 Nb 0.33333333333333 0.66666666666667 0.75000000000000 92.906 8 Nb 0.66666666666667 0.33333333333333 0.25000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 2.907474548249121 0.000000000000000 0.000000000000000 b -1.453737274124561 2.517946819640423 0.000000000000000 c 0.000000000000000 0.000000000000000 10.421594890000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 *3 O 0.33333333333333 0.66666666666667 0.12230796711568 15.999 > 3 4 O 0.33333333333333 0.66666666666667 0.37769203288433 15.999 > 4 5 O 0.66666666666667 0.33333333333333 0.62230796711568 15.999 > 5 6 O 0.66666666666667 0.33333333333333 0.87769203288432 15.999 > 6 *7 Nb 0.33333333333333 0.66666666666667 0.75000000000000 92.906 > 7 8 Nb 0.66666666666667 0.33333333333333 0.25000000000000 92.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.629898192996484 0.000000000000000 0.000000000000000 b -5.814949096498244 10.071787278561692 0.000000000000000 c 0.000000000000000 0.000000000000000 10.421594890000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 7 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 9 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 10 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 13 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 14 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 15 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 18 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 2 19 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 2 20 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 2 21 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 2 22 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 2 23 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 2 24 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 2 25 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 2 26 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 2 27 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 2 28 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 2 29 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 2 30 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 2 31 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 2 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 2 *33 O 0.08333333333333 0.16666666666667 0.12230796711568 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.12230796711568 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.12230796711568 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.12230796711568 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.12230796711568 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.12230796711568 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.12230796711568 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.12230796711568 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.12230796711568 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.12230796711568 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.12230796711568 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.12230796711568 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.12230796711568 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.12230796711568 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.12230796711568 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.12230796711568 15.999 > 3 49 O 0.08333333333333 0.16666666666667 0.37769203288433 15.999 > 4 50 O 0.33333333333333 0.16666666666667 0.37769203288433 15.999 > 4 51 O 0.58333333333333 0.16666666666667 0.37769203288433 15.999 > 4 52 O 0.83333333333333 0.16666666666667 0.37769203288433 15.999 > 4 53 O 0.08333333333333 0.41666666666667 0.37769203288433 15.999 > 4 54 O 0.33333333333333 0.41666666666667 0.37769203288433 15.999 > 4 55 O 0.58333333333333 0.41666666666667 0.37769203288433 15.999 > 4 56 O 0.83333333333333 0.41666666666667 0.37769203288433 15.999 > 4 57 O 0.08333333333333 0.66666666666667 0.37769203288433 15.999 > 4 58 O 0.33333333333333 0.66666666666667 0.37769203288433 15.999 > 4 59 O 0.58333333333333 0.66666666666667 0.37769203288433 15.999 > 4 60 O 0.83333333333333 0.66666666666667 0.37769203288433 15.999 > 4 61 O 0.08333333333333 0.91666666666667 0.37769203288433 15.999 > 4 62 O 0.33333333333333 0.91666666666667 0.37769203288433 15.999 > 4 63 O 0.58333333333333 0.91666666666667 0.37769203288433 15.999 > 4 64 O 0.83333333333333 0.91666666666667 0.37769203288433 15.999 > 4 65 O 0.16666666666667 0.08333333333333 0.62230796711568 15.999 > 5 66 O 0.41666666666667 0.08333333333333 0.62230796711568 15.999 > 5 67 O 0.66666666666667 0.08333333333333 0.62230796711568 15.999 > 5 68 O 0.91666666666667 0.08333333333333 0.62230796711568 15.999 > 5 69 O 0.16666666666667 0.33333333333333 0.62230796711568 15.999 > 5 70 O 0.41666666666667 0.33333333333333 0.62230796711568 15.999 > 5 71 O 0.66666666666667 0.33333333333333 0.62230796711568 15.999 > 5 72 O 0.91666666666667 0.33333333333333 0.62230796711568 15.999 > 5 73 O 0.16666666666667 0.58333333333333 0.62230796711568 15.999 > 5 74 O 0.41666666666667 0.58333333333333 0.62230796711568 15.999 > 5 75 O 0.66666666666667 0.58333333333333 0.62230796711568 15.999 > 5 76 O 0.91666666666667 0.58333333333333 0.62230796711568 15.999 > 5 77 O 0.16666666666667 0.83333333333333 0.62230796711568 15.999 > 5 78 O 0.41666666666667 0.83333333333333 0.62230796711568 15.999 > 5 79 O 0.66666666666667 0.83333333333333 0.62230796711568 15.999 > 5 80 O 0.91666666666667 0.83333333333333 0.62230796711568 15.999 > 5 81 O 0.16666666666667 0.08333333333333 0.87769203288432 15.999 > 6 82 O 0.41666666666667 0.08333333333333 0.87769203288432 15.999 > 6 83 O 0.66666666666667 0.08333333333333 0.87769203288432 15.999 > 6 84 O 0.91666666666667 0.08333333333333 0.87769203288432 15.999 > 6 85 O 0.16666666666667 0.33333333333333 0.87769203288432 15.999 > 6 86 O 0.41666666666667 0.33333333333333 0.87769203288432 15.999 > 6 87 O 0.66666666666667 0.33333333333333 0.87769203288432 15.999 > 6 88 O 0.91666666666667 0.33333333333333 0.87769203288432 15.999 > 6 89 O 0.16666666666667 0.58333333333333 0.87769203288432 15.999 > 6 90 O 0.41666666666667 0.58333333333333 0.87769203288432 15.999 > 6 91 O 0.66666666666667 0.58333333333333 0.87769203288432 15.999 > 6 92 O 0.91666666666667 0.58333333333333 0.87769203288432 15.999 > 6 93 O 0.16666666666667 0.83333333333333 0.87769203288432 15.999 > 6 94 O 0.41666666666667 0.83333333333333 0.87769203288432 15.999 > 6 95 O 0.66666666666667 0.83333333333333 0.87769203288432 15.999 > 6 96 O 0.91666666666667 0.83333333333333 0.87769203288432 15.999 > 6 *97 Nb 0.08333333333333 0.16666666666667 0.75000000000000 92.906 > 7 98 Nb 0.33333333333333 0.16666666666667 0.75000000000000 92.906 > 7 99 Nb 0.58333333333333 0.16666666666667 0.75000000000000 92.906 > 7 100 Nb 0.83333333333333 0.16666666666667 0.75000000000000 92.906 > 7 101 Nb 0.08333333333333 0.41666666666667 0.75000000000000 92.906 > 7 102 Nb 0.33333333333333 0.41666666666667 0.75000000000000 92.906 > 7 103 Nb 0.58333333333333 0.41666666666667 0.75000000000000 92.906 > 7 104 Nb 0.83333333333333 0.41666666666667 0.75000000000000 92.906 > 7 105 Nb 0.08333333333333 0.66666666666667 0.75000000000000 92.906 > 7 106 Nb 0.33333333333333 0.66666666666667 0.75000000000000 92.906 > 7 107 Nb 0.58333333333333 0.66666666666667 0.75000000000000 92.906 > 7 108 Nb 0.83333333333333 0.66666666666667 0.75000000000000 92.906 > 7 109 Nb 0.08333333333333 0.91666666666667 0.75000000000000 92.906 > 7 110 Nb 0.33333333333333 0.91666666666667 0.75000000000000 92.906 > 7 111 Nb 0.58333333333333 0.91666666666667 0.75000000000000 92.906 > 7 112 Nb 0.83333333333333 0.91666666666667 0.75000000000000 92.906 > 7 113 Nb 0.16666666666667 0.08333333333333 0.25000000000000 92.906 > 8 114 Nb 0.41666666666667 0.08333333333333 0.25000000000000 92.906 > 8 115 Nb 0.66666666666667 0.08333333333333 0.25000000000000 92.906 > 8 116 Nb 0.91666666666667 0.08333333333333 0.25000000000000 92.906 > 8 117 Nb 0.16666666666667 0.33333333333333 0.25000000000000 92.906 > 8 118 Nb 0.41666666666667 0.33333333333333 0.25000000000000 92.906 > 8 119 Nb 0.66666666666667 0.33333333333333 0.25000000000000 92.906 > 8 120 Nb 0.91666666666667 0.33333333333333 0.25000000000000 92.906 > 8 121 Nb 0.16666666666667 0.58333333333333 0.25000000000000 92.906 > 8 122 Nb 0.41666666666667 0.58333333333333 0.25000000000000 92.906 > 8 123 Nb 0.66666666666667 0.58333333333333 0.25000000000000 92.906 > 8 124 Nb 0.91666666666667 0.58333333333333 0.25000000000000 92.906 > 8 125 Nb 0.16666666666667 0.83333333333333 0.25000000000000 92.906 > 8 126 Nb 0.41666666666667 0.83333333333333 0.25000000000000 92.906 > 8 127 Nb 0.66666666666667 0.83333333333333 0.25000000000000 92.906 > 8 128 Nb 0.91666666666667 0.83333333333333 0.25000000000000 92.906 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.9679320 0.0000000 0.0000000 0.0000000 10.9679320 0.0000000 0.0000000 0.0000000 3.8896240 -------------------------- Born effective charges -------------------------- 1 Li 1.1232630 -0.0000000 0.0000000 -0.0000000 1.1232630 0.0000000 0.0000000 0.0000000 1.7361887 2 Li 1.1232630 -0.0000000 0.0000000 -0.0000000 1.1232630 0.0000000 0.0000000 0.0000000 1.7361887 3 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 4 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 5 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 6 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 7 Nb 2.5079567 -0.0000000 0.0000000 0.0000000 2.5079567 0.0000000 0.0000000 0.0000000 1.3743108 8 Nb 2.5079567 -0.0000000 0.0000000 0.0000000 2.5079567 0.0000000 0.0000000 0.0000000 1.3743108 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.190 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.202 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 19:52:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:52:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.907474548249121 0.000000000000000 0.000000000000000 b -1.453737274124561 2.517946819640423 0.000000000000000 c 0.000000000000000 0.000000000000000 10.421594890000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 O 0.33333333333333 0.66666666666667 0.12230796711568 15.999 4 O 0.33333333333333 0.66666666666667 0.37769203288433 15.999 5 O 0.66666666666667 0.33333333333333 0.62230796711568 15.999 6 O 0.66666666666667 0.33333333333333 0.87769203288432 15.999 7 Nb 0.33333333333333 0.66666666666667 0.75000000000000 92.906 8 Nb 0.66666666666667 0.33333333333333 0.25000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.629898192996484 0.000000000000000 0.000000000000000 b -5.814949096498244 10.071787278561692 0.000000000000000 c 0.000000000000000 0.000000000000000 10.421594890000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 7 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 9 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 10 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 13 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 14 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 15 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 17 18 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 17 19 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 17 20 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 17 21 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 17 22 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 17 23 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 17 24 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 17 25 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 17 26 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 17 27 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 17 28 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 17 29 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 17 30 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 17 31 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 17 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 17 33 O 0.08333333333333 0.16666666666667 0.12230796711568 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.12230796711568 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.12230796711568 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.12230796711568 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.12230796711568 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.12230796711568 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.12230796711568 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.12230796711568 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.12230796711568 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.12230796711568 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.12230796711568 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.12230796711568 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.12230796711568 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.12230796711568 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.12230796711568 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.12230796711568 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.37769203288433 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.37769203288433 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.37769203288433 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.37769203288433 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.37769203288433 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.37769203288433 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.37769203288433 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.37769203288433 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.37769203288433 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.37769203288433 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.37769203288433 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.37769203288433 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.37769203288433 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.37769203288433 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.37769203288433 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.37769203288433 15.999 > 49 65 O 0.16666666666667 0.08333333333333 0.62230796711568 15.999 > 65 66 O 0.41666666666667 0.08333333333333 0.62230796711568 15.999 > 65 67 O 0.66666666666667 0.08333333333333 0.62230796711568 15.999 > 65 68 O 0.91666666666667 0.08333333333333 0.62230796711568 15.999 > 65 69 O 0.16666666666667 0.33333333333333 0.62230796711568 15.999 > 65 70 O 0.41666666666667 0.33333333333333 0.62230796711568 15.999 > 65 71 O 0.66666666666667 0.33333333333333 0.62230796711568 15.999 > 65 72 O 0.91666666666667 0.33333333333333 0.62230796711568 15.999 > 65 73 O 0.16666666666667 0.58333333333333 0.62230796711568 15.999 > 65 74 O 0.41666666666667 0.58333333333333 0.62230796711568 15.999 > 65 75 O 0.66666666666667 0.58333333333333 0.62230796711568 15.999 > 65 76 O 0.91666666666667 0.58333333333333 0.62230796711568 15.999 > 65 77 O 0.16666666666667 0.83333333333333 0.62230796711568 15.999 > 65 78 O 0.41666666666667 0.83333333333333 0.62230796711568 15.999 > 65 79 O 0.66666666666667 0.83333333333333 0.62230796711568 15.999 > 65 80 O 0.91666666666667 0.83333333333333 0.62230796711568 15.999 > 65 81 O 0.16666666666667 0.08333333333333 0.87769203288432 15.999 > 81 82 O 0.41666666666667 0.08333333333333 0.87769203288432 15.999 > 81 83 O 0.66666666666667 0.08333333333333 0.87769203288432 15.999 > 81 84 O 0.91666666666667 0.08333333333333 0.87769203288432 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.87769203288432 15.999 > 81 86 O 0.41666666666667 0.33333333333333 0.87769203288432 15.999 > 81 87 O 0.66666666666667 0.33333333333333 0.87769203288432 15.999 > 81 88 O 0.91666666666667 0.33333333333333 0.87769203288432 15.999 > 81 89 O 0.16666666666667 0.58333333333333 0.87769203288432 15.999 > 81 90 O 0.41666666666667 0.58333333333333 0.87769203288432 15.999 > 81 91 O 0.66666666666667 0.58333333333333 0.87769203288432 15.999 > 81 92 O 0.91666666666667 0.58333333333333 0.87769203288432 15.999 > 81 93 O 0.16666666666667 0.83333333333333 0.87769203288432 15.999 > 81 94 O 0.41666666666667 0.83333333333333 0.87769203288432 15.999 > 81 95 O 0.66666666666667 0.83333333333333 0.87769203288432 15.999 > 81 96 O 0.91666666666667 0.83333333333333 0.87769203288432 15.999 > 81 97 Nb 0.08333333333333 0.16666666666667 0.75000000000000 92.906 > 97 98 Nb 0.33333333333333 0.16666666666667 0.75000000000000 92.906 > 97 99 Nb 0.58333333333333 0.16666666666667 0.75000000000000 92.906 > 97 100 Nb 0.83333333333333 0.16666666666667 0.75000000000000 92.906 > 97 101 Nb 0.08333333333333 0.41666666666667 0.75000000000000 92.906 > 97 102 Nb 0.33333333333333 0.41666666666667 0.75000000000000 92.906 > 97 103 Nb 0.58333333333333 0.41666666666667 0.75000000000000 92.906 > 97 104 Nb 0.83333333333333 0.41666666666667 0.75000000000000 92.906 > 97 105 Nb 0.08333333333333 0.66666666666667 0.75000000000000 92.906 > 97 106 Nb 0.33333333333333 0.66666666666667 0.75000000000000 92.906 > 97 107 Nb 0.58333333333333 0.66666666666667 0.75000000000000 92.906 > 97 108 Nb 0.83333333333333 0.66666666666667 0.75000000000000 92.906 > 97 109 Nb 0.08333333333333 0.91666666666667 0.75000000000000 92.906 > 97 110 Nb 0.33333333333333 0.91666666666667 0.75000000000000 92.906 > 97 111 Nb 0.58333333333333 0.91666666666667 0.75000000000000 92.906 > 97 112 Nb 0.83333333333333 0.91666666666667 0.75000000000000 92.906 > 97 113 Nb 0.16666666666667 0.08333333333333 0.25000000000000 92.906 > 113 114 Nb 0.41666666666667 0.08333333333333 0.25000000000000 92.906 > 113 115 Nb 0.66666666666667 0.08333333333333 0.25000000000000 92.906 > 113 116 Nb 0.91666666666667 0.08333333333333 0.25000000000000 92.906 > 113 117 Nb 0.16666666666667 0.33333333333333 0.25000000000000 92.906 > 113 118 Nb 0.41666666666667 0.33333333333333 0.25000000000000 92.906 > 113 119 Nb 0.66666666666667 0.33333333333333 0.25000000000000 92.906 > 113 120 Nb 0.91666666666667 0.33333333333333 0.25000000000000 92.906 > 113 121 Nb 0.16666666666667 0.58333333333333 0.25000000000000 92.906 > 113 122 Nb 0.41666666666667 0.58333333333333 0.25000000000000 92.906 > 113 123 Nb 0.66666666666667 0.58333333333333 0.25000000000000 92.906 > 113 124 Nb 0.91666666666667 0.58333333333333 0.25000000000000 92.906 > 113 125 Nb 0.16666666666667 0.83333333333333 0.25000000000000 92.906 > 113 126 Nb 0.41666666666667 0.83333333333333 0.25000000000000 92.906 > 113 127 Nb 0.66666666666667 0.83333333333333 0.25000000000000 92.906 > 113 128 Nb 0.91666666666667 0.83333333333333 0.25000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.9679320 0.0000000 0.0000000 0.0000000 10.9679320 0.0000000 0.0000000 0.0000000 3.8896240 -------------------------- Born effective charges -------------------------- 1 Li 1.1232630 -0.0000000 0.0000000 -0.0000000 1.1232630 0.0000000 0.0000000 0.0000000 1.7361887 2 Li 1.1232630 -0.0000000 0.0000000 -0.0000000 1.1232630 0.0000000 0.0000000 0.0000000 1.7361887 3 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 4 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 5 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 6 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 7 Nb 2.5079567 -0.0000000 0.0000000 0.0000000 2.5079567 0.0000000 0.0000000 0.0000000 1.3743108 8 Nb 2.5079567 -0.0000000 0.0000000 0.0000000 2.5079567 0.0000000 0.0000000 0.0000000 1.3743108 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (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): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency 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 19:52:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:52:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.907474548249121 0.000000000000000 0.000000000000000 b -1.453737274124561 2.517946819640423 0.000000000000000 c 0.000000000000000 0.000000000000000 10.421594890000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 O 0.33333333333333 0.66666666666667 0.12230796711568 15.999 4 O 0.33333333333333 0.66666666666667 0.37769203288433 15.999 5 O 0.66666666666667 0.33333333333333 0.62230796711568 15.999 6 O 0.66666666666667 0.33333333333333 0.87769203288432 15.999 7 Nb 0.33333333333333 0.66666666666667 0.75000000000000 92.906 8 Nb 0.66666666666667 0.33333333333333 0.25000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.629898192996484 0.000000000000000 0.000000000000000 b -5.814949096498244 10.071787278561692 0.000000000000000 c 0.000000000000000 0.000000000000000 10.421594890000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 7 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 9 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 10 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 13 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 14 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 15 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 17 18 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 17 19 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 17 20 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 17 21 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 17 22 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 17 23 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 17 24 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 17 25 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 17 26 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 17 27 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 17 28 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 17 29 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 17 30 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 17 31 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 17 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 17 33 O 0.08333333333333 0.16666666666667 0.12230796711568 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.12230796711568 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.12230796711568 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.12230796711568 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.12230796711568 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.12230796711568 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.12230796711568 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.12230796711568 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.12230796711568 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.12230796711568 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.12230796711568 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.12230796711568 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.12230796711568 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.12230796711568 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.12230796711568 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.12230796711568 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.37769203288433 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.37769203288433 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.37769203288433 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.37769203288433 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.37769203288433 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.37769203288433 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.37769203288433 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.37769203288433 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.37769203288433 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.37769203288433 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.37769203288433 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.37769203288433 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.37769203288433 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.37769203288433 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.37769203288433 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.37769203288433 15.999 > 49 65 O 0.16666666666667 0.08333333333333 0.62230796711568 15.999 > 65 66 O 0.41666666666667 0.08333333333333 0.62230796711568 15.999 > 65 67 O 0.66666666666667 0.08333333333333 0.62230796711568 15.999 > 65 68 O 0.91666666666667 0.08333333333333 0.62230796711568 15.999 > 65 69 O 0.16666666666667 0.33333333333333 0.62230796711568 15.999 > 65 70 O 0.41666666666667 0.33333333333333 0.62230796711568 15.999 > 65 71 O 0.66666666666667 0.33333333333333 0.62230796711568 15.999 > 65 72 O 0.91666666666667 0.33333333333333 0.62230796711568 15.999 > 65 73 O 0.16666666666667 0.58333333333333 0.62230796711568 15.999 > 65 74 O 0.41666666666667 0.58333333333333 0.62230796711568 15.999 > 65 75 O 0.66666666666667 0.58333333333333 0.62230796711568 15.999 > 65 76 O 0.91666666666667 0.58333333333333 0.62230796711568 15.999 > 65 77 O 0.16666666666667 0.83333333333333 0.62230796711568 15.999 > 65 78 O 0.41666666666667 0.83333333333333 0.62230796711568 15.999 > 65 79 O 0.66666666666667 0.83333333333333 0.62230796711568 15.999 > 65 80 O 0.91666666666667 0.83333333333333 0.62230796711568 15.999 > 65 81 O 0.16666666666667 0.08333333333333 0.87769203288432 15.999 > 81 82 O 0.41666666666667 0.08333333333333 0.87769203288432 15.999 > 81 83 O 0.66666666666667 0.08333333333333 0.87769203288432 15.999 > 81 84 O 0.91666666666667 0.08333333333333 0.87769203288432 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.87769203288432 15.999 > 81 86 O 0.41666666666667 0.33333333333333 0.87769203288432 15.999 > 81 87 O 0.66666666666667 0.33333333333333 0.87769203288432 15.999 > 81 88 O 0.91666666666667 0.33333333333333 0.87769203288432 15.999 > 81 89 O 0.16666666666667 0.58333333333333 0.87769203288432 15.999 > 81 90 O 0.41666666666667 0.58333333333333 0.87769203288432 15.999 > 81 91 O 0.66666666666667 0.58333333333333 0.87769203288432 15.999 > 81 92 O 0.91666666666667 0.58333333333333 0.87769203288432 15.999 > 81 93 O 0.16666666666667 0.83333333333333 0.87769203288432 15.999 > 81 94 O 0.41666666666667 0.83333333333333 0.87769203288432 15.999 > 81 95 O 0.66666666666667 0.83333333333333 0.87769203288432 15.999 > 81 96 O 0.91666666666667 0.83333333333333 0.87769203288432 15.999 > 81 97 Nb 0.08333333333333 0.16666666666667 0.75000000000000 92.906 > 97 98 Nb 0.33333333333333 0.16666666666667 0.75000000000000 92.906 > 97 99 Nb 0.58333333333333 0.16666666666667 0.75000000000000 92.906 > 97 100 Nb 0.83333333333333 0.16666666666667 0.75000000000000 92.906 > 97 101 Nb 0.08333333333333 0.41666666666667 0.75000000000000 92.906 > 97 102 Nb 0.33333333333333 0.41666666666667 0.75000000000000 92.906 > 97 103 Nb 0.58333333333333 0.41666666666667 0.75000000000000 92.906 > 97 104 Nb 0.83333333333333 0.41666666666667 0.75000000000000 92.906 > 97 105 Nb 0.08333333333333 0.66666666666667 0.75000000000000 92.906 > 97 106 Nb 0.33333333333333 0.66666666666667 0.75000000000000 92.906 > 97 107 Nb 0.58333333333333 0.66666666666667 0.75000000000000 92.906 > 97 108 Nb 0.83333333333333 0.66666666666667 0.75000000000000 92.906 > 97 109 Nb 0.08333333333333 0.91666666666667 0.75000000000000 92.906 > 97 110 Nb 0.33333333333333 0.91666666666667 0.75000000000000 92.906 > 97 111 Nb 0.58333333333333 0.91666666666667 0.75000000000000 92.906 > 97 112 Nb 0.83333333333333 0.91666666666667 0.75000000000000 92.906 > 97 113 Nb 0.16666666666667 0.08333333333333 0.25000000000000 92.906 > 113 114 Nb 0.41666666666667 0.08333333333333 0.25000000000000 92.906 > 113 115 Nb 0.66666666666667 0.08333333333333 0.25000000000000 92.906 > 113 116 Nb 0.91666666666667 0.08333333333333 0.25000000000000 92.906 > 113 117 Nb 0.16666666666667 0.33333333333333 0.25000000000000 92.906 > 113 118 Nb 0.41666666666667 0.33333333333333 0.25000000000000 92.906 > 113 119 Nb 0.66666666666667 0.33333333333333 0.25000000000000 92.906 > 113 120 Nb 0.91666666666667 0.33333333333333 0.25000000000000 92.906 > 113 121 Nb 0.16666666666667 0.58333333333333 0.25000000000000 92.906 > 113 122 Nb 0.41666666666667 0.58333333333333 0.25000000000000 92.906 > 113 123 Nb 0.66666666666667 0.58333333333333 0.25000000000000 92.906 > 113 124 Nb 0.91666666666667 0.58333333333333 0.25000000000000 92.906 > 113 125 Nb 0.16666666666667 0.83333333333333 0.25000000000000 92.906 > 113 126 Nb 0.41666666666667 0.83333333333333 0.25000000000000 92.906 > 113 127 Nb 0.66666666666667 0.83333333333333 0.25000000000000 92.906 > 113 128 Nb 0.91666666666667 0.83333333333333 0.25000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.9679320 0.0000000 0.0000000 0.0000000 10.9679320 0.0000000 0.0000000 0.0000000 3.8896240 -------------------------- Born effective charges -------------------------- 1 Li 1.1232630 -0.0000000 0.0000000 -0.0000000 1.1232630 0.0000000 0.0000000 0.0000000 1.7361887 2 Li 1.1232630 -0.0000000 0.0000000 -0.0000000 1.1232630 0.0000000 0.0000000 0.0000000 1.7361887 3 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 4 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 5 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 6 O -1.8156099 0.0000000 0.0000000 0.0000000 -1.8156099 0.0000000 0.0000000 0.0000000 -1.5552497 7 Nb 2.5079567 -0.0000000 0.0000000 0.0000000 2.5079567 0.0000000 0.0000000 0.0000000 1.3743108 8 Nb 2.5079567 -0.0000000 0.0000000 0.0000000 2.5079567 0.0000000 0.0000000 0.0000000 1.3743108 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 20 20 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.98, Number of G-points: 291, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/132) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 6.564 ( 0.000 0.000 0.000) 0.000 6.564 ( 0.000 0.000 0.000) 0.000 6.852 ( 0.000 0.000 0.000) 0.000 6.852 ( 0.000 0.000 0.000) 0.000 12.305 ( 0.000 0.000 0.000) 0.000 12.499 ( 0.000 0.000 0.000) 0.000 12.499 ( 0.000 0.000 0.000) 0.000 12.627 ( 0.000 0.000 0.000) 0.000 12.627 ( 0.000 0.000 0.000) 0.000 13.619 ( 0.000 0.000 0.000) 0.000 13.619 ( 0.000 0.000 0.000) 0.000 13.710 ( 0.000 0.000 0.000) 0.000 13.710 ( 0.000 0.000 0.000) 0.000 14.760 ( 0.000 0.000 0.000) 0.000 18.738 ( 0.000 0.000 0.000) 0.000 18.843 ( 0.000 0.000 0.000) 0.000 20.186 ( 0.000 0.000 0.000) 0.000 21.027 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/132) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 29.271 16.900 0.000) 33.800 1.060 ( 45.886 26.492 0.000) 52.985 1.754 ( 75.658 43.681 0.000) 87.362 2.369 ( 20.172 11.646 0.000) 23.293 2.718 ( 45.591 26.322 0.000) 52.644 4.196 ( -5.125 -2.959 0.000) 5.917 6.598 ( 3.002 1.733 0.000) 3.466 6.807 ( 19.845 11.458 0.000) 22.915 6.883 ( 2.656 1.533 0.000) 3.067 7.678 ( 10.643 6.145 0.000) 12.290 12.215 ( -6.426 -3.710 0.000) 7.421 12.503 ( 0.367 0.212 0.000) 0.424 12.639 ( 1.026 0.592 0.000) 1.185 12.667 ( 12.688 7.326 0.000) 14.651 12.726 ( 7.954 4.592 0.000) 9.185 13.380 ( -23.837 -13.763 0.000) 27.525 13.622 ( 0.242 0.140 0.000) 0.280 13.715 ( 0.449 0.259 0.000) 0.518 14.952 ( 12.396 7.157 0.000) 14.313 15.583 ( -6.805 -3.929 0.000) 7.858 18.644 ( -8.090 -4.671 0.000) 9.341 18.804 ( -3.275 -1.891 0.000) 3.782 19.465 ( -56.653 -32.709 0.000) 65.417 20.840 ( -15.062 -8.696 0.000) 17.393 ======================= Grid point 2 (3/132) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 34.562 19.954 0.000) 39.908 2.097 ( 44.464 25.671 0.000) 51.343 2.971 ( 30.757 17.758 0.000) 35.515 3.451 ( 72.001 41.570 0.000) 83.140 3.950 ( 58.300 33.659 0.000) 67.319 4.091 ( -2.781 -1.606 0.000) 3.211 6.698 ( 5.558 3.209 0.000) 6.418 6.970 ( 4.922 2.842 0.000) 5.683 7.393 ( 29.743 17.172 0.000) 34.344 8.024 ( 18.995 10.967 0.000) 21.933 12.053 ( -7.192 -4.152 0.000) 8.305 12.516 ( 0.872 0.503 0.000) 1.007 12.672 ( 1.843 1.064 0.000) 2.128 12.787 ( -25.667 -14.819 0.000) 29.638 12.911 ( 10.070 5.814 0.000) 11.628 13.038 ( 15.839 9.145 0.000) 18.289 13.629 ( 0.277 0.160 0.000) 0.320 13.730 ( 0.761 0.440 0.000) 0.879 15.201 ( 8.004 4.621 0.000) 9.242 15.362 ( -11.995 -6.926 0.000) 13.851 17.974 ( -65.717 -37.942 0.000) 75.883 18.374 ( -15.260 -8.810 0.000) 17.620 18.707 ( -4.932 -2.848 0.000) 5.695 20.411 ( -20.906 -12.070 0.000) 24.141 ======================= Grid point 3 (4/132) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 39.486 22.797 0.000) 45.594 3.093 ( 42.264 24.401 0.000) 48.802 3.725 ( 34.185 19.737 0.000) 39.473 4.112 ( 5.192 2.998 0.000) 5.996 5.037 ( 65.825 38.004 0.000) 76.008 5.299 ( 58.354 33.690 0.000) 67.381 6.848 ( 7.394 4.269 0.000) 8.538 7.103 ( 6.510 3.758 0.000) 7.517 8.118 ( 32.695 18.876 0.000) 37.752 8.525 ( 24.268 14.011 0.000) 28.022 11.898 ( -6.239 -3.602 0.000) 7.204 12.267 ( -19.105 -11.030 0.000) 22.060 12.543 ( 1.441 0.832 0.000) 1.664 12.721 ( 2.407 1.390 0.000) 2.779 13.165 ( 11.951 6.900 0.000) 13.800 13.369 ( 12.709 7.338 0.000) 14.675 13.632 ( -0.063 -0.036 0.000) 0.073 13.748 ( 0.806 0.466 0.000) 0.931 15.054 ( -14.128 -8.157 0.000) 16.314 15.275 ( -2.928 -1.691 0.000) 3.381 16.694 ( -42.322 -24.435 0.000) 48.870 17.956 ( -20.821 -12.021 0.000) 24.042 18.588 ( -5.393 -3.114 0.000) 6.228 19.917 ( -22.003 -12.704 0.000) 25.407 ======================= Grid point 4 (5/132) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 42.093 24.303 0.000) 48.605 4.031 ( 39.429 22.764 0.000) 45.528 4.343 ( 15.026 8.675 0.000) 17.350 4.512 ( 33.997 19.628 0.000) 39.257 6.439 ( 55.756 32.191 0.000) 64.382 6.608 ( 55.807 32.220 0.000) 64.440 7.031 ( 8.435 4.870 0.000) 9.740 7.263 ( 7.292 4.210 0.000) 8.420 8.869 ( 32.432 18.725 0.000) 37.449 9.118 ( 27.122 15.659 0.000) 31.318 11.768 ( -5.162 -2.980 0.000) 5.961 11.913 ( -12.167 -7.025 0.000) 14.049 12.582 ( 1.886 1.089 0.000) 2.178 12.781 ( 2.746 1.585 0.000) 3.170 13.449 ( 12.513 7.224 0.000) 14.449 13.623 ( -0.800 -0.462 0.000) 0.923 13.625 ( 9.984 5.765 0.000) 11.529 13.763 ( 0.427 0.247 0.000) 0.494 14.739 ( -12.864 -7.427 0.000) 14.854 15.045 ( -14.628 -8.446 0.000) 16.891 16.103 ( -11.597 -6.695 0.000) 13.391 17.435 ( -24.241 -13.995 0.000) 27.991 18.458 ( -6.021 -3.476 0.000) 6.953 19.396 ( -23.701 -13.684 0.000) 27.367 ======================= Grid point 5 (6/132) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.123 ( 41.491 23.955 0.000) 47.910 4.795 ( 24.175 13.957 0.000) 27.914 4.896 ( 35.985 20.776 0.000) 41.552 5.270 ( 31.871 18.401 0.000) 36.802 7.229 ( 8.722 5.036 0.000) 10.072 7.431 ( 7.288 4.208 0.000) 8.415 7.591 ( 45.093 26.035 0.000) 52.069 7.831 ( 49.972 28.851 0.000) 57.703 9.593 ( 30.479 17.597 0.000) 35.195 9.757 ( 28.394 16.393 0.000) 32.786 11.653 ( -5.097 -2.943 0.000) 5.886 11.688 ( -7.798 -4.502 0.000) 9.004 12.627 ( 2.044 1.180 0.000) 2.360 12.845 ( 2.875 1.660 0.000) 3.320 13.593 ( -1.804 -1.042 0.000) 2.083 13.716 ( 10.078 5.819 0.000) 11.638 13.764 ( -0.440 -0.254 0.000) 0.508 13.843 ( 9.495 5.482 0.000) 10.964 14.489 ( -8.285 -4.783 0.000) 9.567 14.771 ( -7.517 -4.340 0.000) 8.680 15.978 ( -1.880 -1.085 0.000) 2.171 16.866 ( -24.793 -14.315 0.000) 28.629 18.305 ( -7.456 -4.305 0.000) 8.610 18.818 ( -26.881 -15.519 0.000) 31.039 ======================= Grid point 6 (7/132) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.027 ( 36.663 21.167 0.000) 42.335 5.441 ( 31.865 18.397 0.000) 36.794 5.675 ( 31.768 18.341 0.000) 36.682 5.963 ( 28.370 16.379 0.000) 32.759 7.425 ( 8.310 4.798 0.000) 9.596 7.592 ( 6.604 3.813 0.000) 7.626 8.511 ( 34.952 20.179 0.000) 40.359 8.877 ( 41.032 23.690 0.000) 47.380 10.255 ( 26.964 15.568 0.000) 31.136 10.401 ( 26.960 15.565 0.000) 31.130 11.524 ( -6.342 -3.662 0.000) 7.323 11.551 ( -3.892 -2.247 0.000) 4.494 12.673 ( 1.870 1.080 0.000) 2.159 12.911 ( 2.769 1.598 0.000) 3.197 13.540 ( -2.835 -1.637 0.000) 3.273 13.741 ( -1.601 -0.924 0.000) 1.848 13.880 ( 3.912 2.259 0.000) 4.518 14.072 ( 10.095 5.828 0.000) 11.656 14.374 ( -1.808 -1.044 0.000) 2.087 14.705 ( 1.229 0.709 0.000) 1.419 15.965 ( 0.440 0.254 0.000) 0.508 16.330 ( -21.158 -12.216 0.000) 24.432 18.111 ( -9.564 -5.522 0.000) 11.044 18.165 ( -29.831 -17.223 0.000) 34.446 ======================= Grid point 7 (8/132) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.795 ( 30.475 17.595 0.000) 35.189 6.214 ( 34.114 19.695 0.000) 39.391 6.345 ( 26.441 15.266 0.000) 30.532 6.560 ( 23.454 13.541 0.000) 27.083 7.605 ( 7.208 4.161 0.000) 8.323 7.730 ( 5.369 3.100 0.000) 6.199 9.186 ( 23.784 13.732 0.000) 27.464 9.712 ( 31.900 18.417 0.000) 36.835 10.813 ( 21.257 12.273 0.000) 24.545 10.918 ( 15.498 8.948 0.000) 17.896 11.359 ( -7.849 -4.532 0.000) 9.064 11.559 ( 6.734 3.888 0.000) 7.776 12.711 ( 1.449 0.837 0.000) 1.673 12.970 ( 2.389 1.379 0.000) 2.758 13.466 ( -3.513 -2.028 0.000) 4.057 13.692 ( -2.581 -1.490 0.000) 2.980 13.886 ( -3.592 -2.074 0.000) 4.147 14.287 ( 8.446 4.876 0.000) 9.752 14.394 ( 3.128 1.806 0.000) 3.612 14.792 ( 5.339 3.083 0.000) 6.165 15.937 ( -12.429 -7.176 0.000) 14.352 16.002 ( 3.079 1.778 0.000) 3.555 17.470 ( -30.158 -17.412 0.000) 34.823 17.865 ( -11.859 -6.847 0.000) 13.694 ======================= Grid point 8 (9/132) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.423 ( 23.883 13.789 0.000) 27.577 6.876 ( 19.638 11.338 0.000) 22.676 6.946 ( 28.646 16.539 0.000) 33.078 7.025 ( 16.816 9.709 0.000) 19.417 7.750 ( 5.391 3.113 0.000) 6.225 7.835 ( 3.712 2.143 0.000) 4.287 9.602 ( 12.741 7.356 0.000) 14.713 10.337 ( 22.443 12.957 0.000) 25.915 11.086 ( 2.102 1.214 0.000) 2.427 11.123 ( -3.612 -2.085 0.000) 4.171 11.264 ( 9.133 5.273 0.000) 10.545 11.860 ( 16.046 9.264 0.000) 18.529 12.738 ( 0.929 0.536 0.000) 1.072 13.018 ( 1.749 1.010 0.000) 2.020 13.385 ( -3.374 -1.948 0.000) 3.896 13.628 ( -2.786 -1.609 0.000) 3.218 13.730 ( -8.982 -5.186 0.000) 10.371 14.452 ( 5.776 3.335 0.000) 6.669 14.502 ( 5.933 3.426 0.000) 6.851 14.903 ( 3.427 1.979 0.000) 3.958 15.770 ( -2.481 -1.433 0.000) 2.865 16.123 ( 7.770 4.486 0.000) 8.971 16.816 ( -26.138 -15.091 0.000) 30.182 17.571 ( -13.651 -7.881 0.000) 15.763 ======================= Grid point 9 (10/132) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.861 ( 13.623 7.865 0.000) 15.730 7.233 ( 11.168 6.448 0.000) 12.896 7.317 ( 8.336 4.813 0.000) 9.626 7.481 ( 17.019 9.826 0.000) 19.651 7.847 ( 2.908 1.679 0.000) 3.358 7.899 ( 1.843 1.064 0.000) 2.128 9.792 ( 4.501 2.599 0.000) 5.198 10.732 ( 11.786 6.805 0.000) 13.609 10.970 ( -5.975 -3.450 0.000) 6.900 11.111 ( 0.686 0.396 0.000) 0.793 11.476 ( 6.295 3.634 0.000) 7.268 12.172 ( 9.960 5.750 0.000) 11.501 12.754 ( 0.434 0.250 0.000) 0.501 13.049 ( 0.922 0.532 0.000) 1.065 13.320 ( -2.118 -1.223 0.000) 2.445 13.532 ( -7.073 -4.084 0.000) 8.167 13.573 ( -1.842 -1.064 0.000) 2.127 14.550 ( 2.792 1.612 0.000) 3.224 14.647 ( 6.185 3.571 0.000) 7.142 14.929 ( -1.046 -0.604 0.000) 1.207 15.795 ( 4.128 2.384 0.000) 4.767 16.302 ( -18.227 -10.523 0.000) 21.046 16.348 ( 10.951 6.322 0.000) 12.645 17.255 ( -13.150 -7.592 0.000) 15.185 ======================= Grid point 10 (11/132) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.021 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.406 ( 0.000 0.000 0.000) 0.000 7.683 ( -0.000 -0.000 0.000) 0.000 7.881 ( 0.000 0.000 0.000) 0.000 7.920 ( 0.000 0.000 0.000) 0.000 9.838 ( 0.000 0.000 0.000) 0.000 10.869 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.002 0.001 0.000) 0.002 11.120 ( -0.000 -0.000 0.000) 0.000 11.546 ( 0.000 0.000 0.000) 0.000 12.289 ( 0.000 0.000 0.000) 0.000 12.759 ( 0.000 0.000 0.000) 0.000 13.060 ( 0.000 0.000 0.000) 0.000 13.295 ( 0.000 0.000 0.000) 0.000 13.446 ( 0.000 0.000 0.000) 0.000 13.551 ( 0.000 0.000 0.000) 0.000 14.581 ( -0.000 -0.000 0.000) 0.000 14.739 ( 0.000 0.000 0.000) 0.000 14.895 ( 0.000 0.000 0.000) 0.000 15.915 ( 0.000 0.000 0.000) 0.000 16.021 ( 0.000 0.000 0.000) 0.000 16.520 ( -0.001 -0.001 0.000) 0.001 17.061 ( 0.002 0.001 0.000) 0.002 ======================= Grid point 22 (12/132) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 19.089 33.063 0.000) 38.178 1.834 ( 26.358 45.653 0.000) 52.715 2.766 ( 18.857 32.661 0.000) 37.714 3.033 ( 40.241 69.699 0.000) 80.482 3.582 ( 32.345 56.023 0.000) 64.690 4.112 ( -2.397 -4.151 0.000) 4.793 6.669 ( 3.041 5.268 0.000) 6.083 6.946 ( 2.772 4.802 0.000) 5.545 7.213 ( 15.988 27.693 0.000) 31.977 7.909 ( 9.660 16.731 0.000) 19.319 12.097 ( -4.187 -7.252 0.000) 8.374 12.514 ( 0.507 0.879 0.000) 1.015 12.652 ( 0.807 1.398 0.000) 1.614 12.861 ( 5.343 9.255 0.000) 10.686 12.936 ( 9.469 16.402 0.000) 18.939 12.946 ( -15.308 -26.515 0.000) 30.617 13.630 ( 0.306 0.530 0.000) 0.612 13.726 ( 0.490 0.849 0.000) 0.980 15.145 ( 5.654 9.793 0.000) 11.308 15.431 ( -6.350 -10.998 0.000) 12.699 18.385 ( -39.028 -67.598 0.000) 78.055 18.462 ( -7.781 -13.478 0.000) 15.563 18.735 ( -2.711 -4.695 0.000) 5.422 20.537 ( -11.619 -20.125 0.000) 23.238 ======================= Grid point 23 (13/132) ======================= q-point: ( 0.10 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 28.694 33.187 0.000) 43.871 2.769 ( 31.996 39.571 0.000) 50.888 3.454 ( 25.656 30.029 0.000) 39.497 4.081 ( 1.464 1.499 0.000) 2.095 4.500 ( 51.069 60.103 0.000) 78.869 4.795 ( 45.249 49.084 0.000) 66.759 6.802 ( 5.073 7.258 0.000) 8.856 7.068 ( 4.465 7.002 0.000) 8.304 7.844 ( 24.420 27.029 0.000) 36.427 8.322 ( 17.289 18.600 0.000) 25.394 11.950 ( -5.034 -5.862 0.000) 7.727 12.429 ( -16.415 -19.357 0.000) 25.380 12.536 ( 0.766 1.397 0.000) 1.593 12.691 ( 2.124 1.237 0.000) 2.458 13.075 ( 8.258 10.095 0.000) 13.042 13.263 ( 10.663 12.632 0.000) 16.531 13.640 ( -0.009 0.944 0.000) 0.944 13.747 ( 0.607 1.335 0.000) 1.466 15.165 ( -10.421 -12.378 0.000) 16.181 15.275 ( 1.459 1.201 0.000) 1.889 17.082 ( -40.107 -46.433 0.000) 61.357 18.118 ( -14.422 -16.690 0.000) 22.058 18.629 ( -3.966 -4.877 0.000) 6.286 20.094 ( -16.427 -19.008 0.000) 25.123 ======================= Grid point 24 (14/132) ======================= q-point: ( 0.15 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( 34.424 33.350 0.000) 47.929 3.699 ( 32.546 35.394 0.000) 48.084 4.218 ( 28.260 29.182 0.000) 40.623 4.219 ( 9.333 8.222 0.000) 12.438 5.917 ( 49.323 48.277 0.000) 69.018 6.061 ( 49.088 41.803 0.000) 64.476 6.981 ( 6.053 9.166 0.000) 10.985 7.234 ( 5.097 9.652 0.000) 10.915 8.554 ( 27.881 24.293 0.000) 36.979 8.853 ( 22.517 18.527 0.000) 29.159 11.815 ( -4.560 -4.483 0.000) 6.394 12.029 ( -11.940 -12.065 0.000) 16.974 12.569 ( 1.229 1.710 0.000) 2.106 12.747 ( 2.739 1.433 0.000) 3.091 13.338 ( 10.246 10.129 0.000) 14.407 13.540 ( 8.817 9.579 0.000) 13.019 13.644 ( -0.889 1.242 0.000) 1.527 13.771 ( 0.217 1.810 0.000) 1.823 14.853 ( -11.206 -11.626 0.000) 16.147 15.160 ( -9.878 -10.713 0.000) 14.572 16.244 ( -18.076 -18.235 0.000) 25.676 17.649 ( -19.288 -18.746 0.000) 26.897 18.505 ( -4.601 -5.203 0.000) 6.946 19.605 ( -18.979 -18.451 0.000) 26.470 ======================= Grid point 25 (15/132) ======================= q-point: ( 0.20 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.726 ( 36.728 32.298 0.000) 48.909 4.568 ( 18.244 14.038 0.000) 23.020 4.583 ( 31.019 32.080 0.000) 44.624 4.986 ( 27.819 27.698 0.000) 39.257 7.092 ( 39.687 29.117 0.000) 49.222 7.186 ( 6.065 10.870 0.000) 12.447 7.300 ( 46.603 36.615 0.000) 59.266 7.456 ( 9.351 18.413 0.000) 20.651 9.268 ( 28.633 20.936 0.000) 35.471 9.451 ( 25.951 17.471 0.000) 31.284 11.700 ( -4.286 -3.810 0.000) 5.734 11.766 ( -7.951 -7.379 0.000) 10.847 12.612 ( 1.592 1.907 0.000) 2.484 12.813 ( 2.951 1.822 0.000) 3.468 13.613 ( 10.166 9.008 0.000) 13.583 13.631 ( -2.171 1.284 0.000) 2.522 13.767 ( 7.589 8.346 0.000) 11.281 13.787 ( -0.776 2.082 0.000) 2.222 14.571 ( -8.994 -9.087 0.000) 12.785 14.844 ( -9.532 -10.928 0.000) 14.502 15.992 ( -3.131 -4.527 0.000) 5.505 17.101 ( -21.746 -19.424 0.000) 29.158 18.363 ( -5.542 -6.259 0.000) 8.360 19.065 ( -22.140 -19.701 0.000) 29.636 ======================= Grid point 26 (16/132) ======================= q-point: ( 0.25 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.656 ( 35.001 29.152 0.000) 45.551 5.117 ( 26.687 18.349 0.000) 32.387 5.397 ( 28.105 29.144 0.000) 40.488 5.713 ( 25.390 25.920 0.000) 36.284 7.400 ( 5.225 12.312 0.000) 13.375 7.554 ( 6.604 9.175 0.000) 11.304 8.155 ( 33.103 29.036 0.000) 44.033 8.426 ( 41.695 30.303 0.000) 51.543 9.943 ( 27.487 17.270 0.000) 32.462 10.081 ( 27.584 15.843 0.000) 31.810 11.582 ( -5.066 -4.197 0.000) 6.578 11.595 ( -5.091 -4.638 0.000) 6.887 12.660 ( 1.598 2.080 0.000) 2.624 12.883 ( 2.807 2.371 0.000) 3.674 13.594 ( -3.568 1.027 0.000) 3.713 13.781 ( -2.260 1.946 0.000) 2.983 13.838 ( 6.142 6.354 0.000) 8.837 13.981 ( 8.177 8.073 0.000) 11.491 14.388 ( -3.483 -5.213 0.000) 6.270 14.681 ( -0.622 -4.478 0.000) 4.521 15.945 ( 0.479 -2.327 0.000) 2.376 16.541 ( -20.736 -18.269 0.000) 27.636 18.185 ( -7.062 -7.974 0.000) 10.652 18.448 ( -25.577 -21.803 0.000) 33.608 ======================= Grid point 27 (17/132) ======================= q-point: ( 0.30 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.477 ( 29.747 23.559 0.000) 37.946 5.834 ( 32.812 20.833 0.000) 38.867 6.120 ( 23.810 26.209 0.000) 35.410 6.364 ( 21.273 23.804 0.000) 31.925 7.605 ( 3.634 13.469 0.000) 13.951 7.730 ( 3.044 10.355 0.000) 10.793 8.914 ( 26.160 19.732 0.000) 32.767 9.341 ( 34.241 22.563 0.000) 41.007 10.543 ( 24.220 13.079 0.000) 27.526 10.678 ( 23.756 11.949 0.000) 26.592 11.435 ( -6.655 -5.346 0.000) 8.536 11.513 ( 0.286 -1.457 0.000) 1.485 12.706 ( 1.188 2.313 0.000) 2.600 12.954 ( 2.254 3.073 0.000) 3.811 13.530 ( -4.659 0.583 0.000) 4.696 13.747 ( -3.662 1.471 0.000) 3.947 13.930 ( -1.015 2.776 0.000) 2.955 14.200 ( 8.179 6.822 0.000) 10.650 14.346 ( 2.265 -1.799 0.000) 2.892 14.709 ( 5.621 -0.402 0.000) 5.635 15.952 ( 2.698 -1.572 0.000) 3.123 16.063 ( -14.693 -14.494 0.000) 20.639 17.764 ( -27.383 -23.128 0.000) 35.843 17.958 ( -8.928 -9.957 0.000) 13.374 ======================= Grid point 28 (18/132) ======================= q-point: ( 0.35 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.157 ( 25.103 18.491 0.000) 31.178 6.593 ( 31.254 17.956 0.000) 36.045 6.725 ( 17.888 22.860 0.000) 29.027 6.904 ( 15.336 21.027 0.000) 26.026 7.788 ( 1.363 14.415 0.000) 14.479 7.866 ( 0.539 10.687 0.000) 10.700 9.435 ( 16.663 10.989 0.000) 19.960 10.052 ( 26.487 15.394 0.000) 30.636 11.014 ( 17.216 7.562 0.000) 18.803 11.030 ( 7.426 2.711 0.000) 7.905 11.256 ( -6.464 -5.686 0.000) 8.609 11.655 ( 14.777 5.060 0.000) 15.620 12.745 ( 0.470 2.723 0.000) 2.764 13.019 ( 1.243 3.880 0.000) 4.074 13.450 ( -4.982 0.404 0.000) 4.999 13.689 ( -4.395 1.140 0.000) 4.541 13.851 ( -8.628 -1.467 0.000) 8.751 14.385 ( 6.428 4.789 0.000) 8.016 14.416 ( 6.156 0.369 0.000) 6.167 14.824 ( 6.616 -0.084 0.000) 6.617 15.780 ( -4.583 -8.550 0.000) 9.701 16.020 ( 6.628 0.075 0.000) 6.628 17.075 ( -25.521 -22.246 0.000) 33.855 17.681 ( -10.677 -11.732 0.000) 15.863 ======================= Grid point 29 (19/132) ======================= q-point: ( 0.40 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.688 ( 17.830 12.609 0.000) 21.838 7.176 ( 10.168 18.726 0.000) 21.309 7.215 ( 23.447 10.273 0.000) 25.599 7.293 ( 7.395 17.131 0.000) 18.659 7.935 ( -1.475 15.382 0.000) 15.453 7.959 ( -1.925 10.413 0.000) 10.590 9.716 ( 7.933 3.980 0.000) 8.875 10.552 ( 17.582 8.353 0.000) 19.465 11.033 ( -6.563 -5.731 0.000) 8.713 11.092 ( 1.455 -0.518 0.000) 1.544 11.358 ( 11.039 2.873 0.000) 11.407 11.993 ( 15.799 3.682 0.000) 16.222 12.776 ( -0.442 3.506 0.000) 3.534 13.071 ( -0.197 4.575 0.000) 4.579 13.375 ( -4.286 0.926 0.000) 4.385 13.626 ( -4.057 1.369 0.000) 4.282 13.647 ( -10.554 -3.235 0.000) 11.038 14.512 ( 3.945 2.579 0.000) 4.713 14.549 ( 7.880 1.307 0.000) 7.987 14.896 ( 2.831 -2.716 0.000) 3.923 15.720 ( 3.755 -3.723 0.000) 5.288 16.192 ( 11.734 2.259 0.000) 11.950 16.480 ( -19.245 -18.643 0.000) 26.794 17.366 ( -11.424 -12.643 0.000) 17.039 ======================= Grid point 30 (20/132) ======================= q-point: ( 0.45 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.990 ( 6.313 5.004 0.000) 8.055 7.433 ( 0.564 13.551 0.000) 13.563 7.486 ( -1.933 12.034 0.000) 12.188 7.562 ( 10.260 -0.070 0.000) 10.260 8.006 ( -4.248 9.715 0.000) 10.603 8.035 ( -5.273 15.291 0.000) 16.175 9.817 ( 2.430 -0.002 0.000) 2.430 10.814 ( 7.034 1.338 0.000) 7.160 10.900 ( -2.470 -3.450 0.000) 4.243 11.104 ( 1.057 -1.142 0.000) 1.556 11.500 ( 4.613 -1.119 0.000) 4.747 12.210 ( 7.768 -1.996 0.000) 8.021 12.798 ( -1.718 4.291 0.000) 4.622 13.100 ( -1.829 4.697 0.000) 5.041 13.329 ( -2.629 2.086 0.000) 3.356 13.481 ( -4.899 -1.111 0.000) 5.024 13.585 ( -2.598 2.234 0.000) 3.427 14.572 ( 1.351 0.610 0.000) 1.483 14.689 ( 6.053 0.636 0.000) 6.086 14.872 ( -0.120 -5.061 0.000) 5.062 15.812 ( 9.096 -0.684 0.000) 9.122 16.063 ( -10.290 -13.464 0.000) 16.946 16.426 ( 10.683 0.996 0.000) 10.729 17.074 ( -6.849 -10.154 0.000) 12.248 ======================= Grid point 43 (21/132) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( 23.817 41.251 0.000) 47.633 3.600 ( 24.862 43.062 0.000) 49.724 4.120 ( 20.797 36.022 0.000) 41.594 4.180 ( 5.205 9.016 0.000) 10.411 5.738 ( 36.311 62.892 0.000) 72.621 5.823 ( 30.555 52.923 0.000) 61.110 6.979 ( 5.992 10.379 0.000) 11.985 7.244 ( 6.149 10.651 0.000) 12.299 8.429 ( 17.981 31.144 0.000) 35.961 8.745 ( 13.636 23.618 0.000) 27.272 11.833 ( -3.303 -5.720 0.000) 6.605 12.073 ( -9.122 -15.800 0.000) 18.245 12.568 ( 1.037 1.797 0.000) 2.075 12.727 ( 1.387 2.403 0.000) 2.775 13.300 ( 7.120 12.332 0.000) 14.240 13.512 ( 6.966 12.066 0.000) 13.933 13.662 ( 0.609 1.055 0.000) 1.218 13.780 ( 1.071 1.854 0.000) 2.141 14.892 ( -8.350 -14.463 0.000) 16.700 15.188 ( -6.468 -11.202 0.000) 12.935 16.317 ( -15.748 -27.276 0.000) 31.495 17.722 ( -13.225 -22.907 0.000) 26.451 18.518 ( -3.584 -6.207 0.000) 7.167 19.678 ( -13.145 -22.767 0.000) 26.289 ======================= Grid point 44 (22/132) ======================= q-point: ( 0.15 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.514 ( 29.221 39.738 0.000) 49.325 4.450 ( 12.256 15.242 0.000) 19.558 4.453 ( 26.127 39.636 0.000) 47.472 4.855 ( 23.490 34.299 0.000) 41.572 6.821 ( 30.672 39.549 0.000) 50.049 6.967 ( 39.772 49.601 0.000) 63.577 7.206 ( 6.489 13.286 0.000) 14.786 7.500 ( 8.239 17.960 0.000) 19.759 9.059 ( 21.796 26.087 0.000) 33.994 9.248 ( 18.785 21.012 0.000) 28.184 11.724 ( -3.408 -4.675 0.000) 5.785 11.809 ( -6.948 -9.799 0.000) 12.012 12.608 ( 1.288 2.171 0.000) 2.524 12.786 ( 2.457 2.595 0.000) 3.574 13.554 ( 8.347 11.391 0.000) 14.122 13.677 ( -0.686 1.844 0.000) 1.968 13.739 ( 6.633 10.321 0.000) 12.269 13.816 ( 0.437 2.637 0.000) 2.673 14.614 ( -8.126 -11.904 0.000) 14.413 14.879 ( -9.884 -15.485 0.000) 18.371 15.999 ( -4.542 -7.500 0.000) 8.768 17.223 ( -17.318 -23.731 0.000) 29.378 18.381 ( -4.663 -7.394 0.000) 8.741 19.188 ( -17.196 -23.535 0.000) 29.148 ======================= Grid point 45 (23/132) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.416 ( 30.673 36.569 0.000) 47.729 4.900 ( 19.939 19.390 0.000) 27.812 5.274 ( 24.904 36.849 0.000) 44.475 5.591 ( 23.040 32.734 0.000) 40.030 7.459 ( 5.555 16.382 0.000) 17.298 7.501 ( 14.186 16.406 0.000) 21.689 7.996 ( 22.267 33.962 0.000) 40.611 8.080 ( 36.765 37.966 0.000) 52.849 9.683 ( 23.536 20.571 0.000) 31.259 9.801 ( 23.057 17.683 0.000) 29.057 11.616 ( -4.013 -4.748 0.000) 6.217 11.628 ( -5.037 -6.400 0.000) 8.144 12.656 ( 1.549 2.528 0.000) 2.964 12.862 ( 2.904 3.321 0.000) 4.412 13.670 ( -2.703 2.475 0.000) 3.665 13.797 ( 7.340 9.268 0.000) 11.822 13.841 ( -1.133 3.259 0.000) 3.450 13.949 ( 6.278 9.721 0.000) 11.572 14.394 ( -5.135 -8.388 0.000) 9.835 14.642 ( -2.772 -8.891 0.000) 9.313 15.912 ( -0.490 -3.760 0.000) 3.792 16.675 ( -18.690 -23.125 0.000) 29.733 18.207 ( -5.919 -9.472 0.000) 11.169 18.614 ( -21.225 -25.709 0.000) 33.338 ======================= Grid point 46 (24/132) ======================= q-point: ( 0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.254 ( 26.949 30.287 0.000) 40.540 5.520 ( 28.016 22.204 0.000) 35.748 6.032 ( 21.942 34.336 0.000) 40.749 6.285 ( 20.286 31.295 0.000) 37.295 7.716 ( 3.525 19.314 0.000) 19.633 7.797 ( 4.977 15.114 0.000) 15.912 8.713 ( 23.110 26.652 0.000) 35.276 9.010 ( 32.587 27.906 0.000) 42.903 10.265 ( 23.264 14.873 0.000) 27.612 10.377 ( 24.806 13.832 0.000) 28.402 11.483 ( -5.470 -5.913 0.000) 8.054 11.507 ( -2.615 -4.185 0.000) 4.935 12.710 ( 1.506 3.045 0.000) 3.397 12.950 ( 2.737 4.564 0.000) 5.322 13.630 ( -4.808 2.516 0.000) 5.426 13.836 ( -3.392 3.451 0.000) 4.838 13.965 ( 2.482 6.332 0.000) 6.801 14.150 ( 6.449 8.634 0.000) 10.776 14.287 ( 0.447 -4.952 0.000) 4.973 14.599 ( 4.396 -3.756 0.000) 5.782 15.887 ( 1.622 -3.416 0.000) 3.781 16.152 ( -15.848 -20.577 0.000) 25.972 17.954 ( -24.190 -27.775 0.000) 36.832 17.986 ( -7.371 -12.015 0.000) 14.096 ======================= Grid point 47 (25/132) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.944 ( 23.260 23.164 0.000) 32.827 6.255 ( 30.054 21.220 0.000) 36.790 6.700 ( 17.184 31.681 0.000) 36.041 6.897 ( 15.377 29.590 0.000) 33.347 7.958 ( 0.733 21.742 0.000) 21.755 8.002 ( 0.551 16.853 0.000) 16.862 9.273 ( 16.886 16.095 0.000) 23.328 9.754 ( 27.167 18.516 0.000) 32.877 10.763 ( 20.404 8.966 0.000) 22.287 10.866 ( 16.993 6.961 0.000) 18.364 11.309 ( -6.890 -7.371 0.000) 10.090 11.494 ( 6.021 -0.584 0.000) 6.049 12.767 ( 1.050 3.918 0.000) 4.056 13.044 ( 1.917 6.181 0.000) 6.471 13.559 ( -5.950 2.242 0.000) 6.358 13.795 ( -5.110 3.294 0.000) 6.079 13.984 ( -5.799 2.455 0.000) 6.297 14.303 ( 5.389 -2.487 0.000) 5.935 14.333 ( 5.876 6.301 0.000) 8.616 14.685 ( 7.816 -2.208 0.000) 8.122 15.763 ( -7.494 -15.494 0.000) 17.211 15.907 ( 4.659 -2.796 0.000) 5.434 17.253 ( -24.256 -28.130 0.000) 37.144 17.715 ( -8.781 -14.451 0.000) 16.909 ======================= Grid point 48 (26/132) ======================= q-point: ( 0.35 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.514 ( 19.112 17.199 0.000) 25.711 6.916 ( 25.006 14.589 0.000) 28.950 7.239 ( 10.398 28.386 0.000) 30.230 7.385 ( 8.117 26.932 0.000) 28.129 8.152 ( -3.266 17.892 0.000) 18.188 8.167 ( -2.472 23.247 0.000) 23.378 9.612 ( 9.644 6.752 0.000) 11.772 10.310 ( 20.745 10.261 0.000) 23.144 11.050 ( 3.232 -0.221 0.000) 3.239 11.066 ( -0.868 -4.314 0.000) 4.400 11.175 ( 9.033 -0.471 0.000) 9.045 11.727 ( 17.157 1.529 0.000) 17.225 12.825 ( 0.316 5.435 0.000) 5.444 13.134 ( 0.348 7.808 0.000) 7.816 13.480 ( -5.742 2.465 0.000) 6.249 13.734 ( -5.554 3.298 0.000) 6.460 13.825 ( -12.241 -1.216 0.000) 12.301 14.407 ( 8.393 -1.187 0.000) 8.477 14.470 ( 4.277 3.585 0.000) 5.581 14.783 ( 6.171 -4.078 0.000) 7.397 15.598 ( 2.349 -9.839 0.000) 10.115 16.008 ( 9.728 -1.239 0.000) 9.806 16.596 ( -19.988 -25.732 0.000) 32.583 17.402 ( -9.682 -16.158 0.000) 18.837 ======================= Grid point 49 (27/132) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.914 ( 10.778 9.991 0.000) 14.696 7.370 ( 15.054 5.823 0.000) 16.140 7.606 ( 1.632 24.096 0.000) 24.151 7.692 ( -1.393 22.514 0.000) 22.557 8.245 ( -6.762 18.137 0.000) 19.356 8.326 ( -6.165 22.894 0.000) 23.710 9.761 ( 4.180 0.701 0.000) 4.238 10.663 ( 12.526 2.931 0.000) 12.865 10.911 ( -4.371 -6.440 0.000) 7.783 11.068 ( 1.215 -1.919 0.000) 2.271 11.367 ( 8.990 -1.866 0.000) 9.181 11.996 ( 13.491 -3.433 0.000) 13.921 12.885 ( -1.007 7.536 0.000) 7.603 13.204 ( -2.022 8.739 0.000) 8.969 13.419 ( -4.472 3.395 0.000) 5.615 13.599 ( -10.489 -1.657 0.000) 10.619 13.679 ( -4.656 3.855 0.000) 6.045 14.549 ( 2.243 1.114 0.000) 2.504 14.553 ( 9.224 -0.938 0.000) 9.272 14.796 ( 1.885 -7.221 0.000) 7.463 15.619 ( 8.898 -6.542 0.000) 11.044 16.085 ( -12.019 -20.798 0.000) 24.021 16.209 ( 13.702 -0.541 0.000) 13.712 17.078 ( -8.510 -16.007 0.000) 18.129 ======================= Grid point 50 (28/132) ======================= q-point: ( 0.45 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.060 ( -1.242 2.151 0.000) 2.484 7.530 ( 1.622 -2.810 0.000) 3.245 7.753 ( -10.352 17.930 0.000) 20.704 7.782 ( -10.039 17.388 0.000) 20.078 8.277 ( -9.955 17.242 0.000) 19.909 8.391 ( -11.548 20.002 0.000) 23.097 9.796 ( 1.108 -1.919 0.000) 2.216 10.789 ( 2.128 -3.686 0.000) 4.256 10.836 ( 1.707 -2.961 0.000) 3.417 11.067 ( 1.457 -2.524 0.000) 2.915 11.434 ( 3.167 -5.485 0.000) 6.334 12.097 ( 5.286 -9.156 0.000) 10.573 12.920 ( -4.405 7.630 0.000) 8.810 13.231 ( -4.719 8.173 0.000) 9.437 13.397 ( -2.643 4.578 0.000) 5.286 13.490 ( -1.254 2.172 0.000) 2.508 13.658 ( -2.831 4.904 0.000) 5.662 14.573 ( 0.304 -0.527 0.000) 0.609 14.666 ( 2.069 -3.584 0.000) 4.139 14.738 ( 4.356 -7.545 0.000) 8.713 15.766 ( 4.265 -7.387 0.000) 8.530 15.775 ( 6.849 -11.864 0.000) 13.699 16.369 ( 4.025 -6.968 0.000) 8.047 16.882 ( 4.812 -8.338 0.000) 9.626 ======================= Grid point 65 (29/132) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.333 ( 24.286 42.065 0.000) 48.572 4.824 ( 12.874 22.298 0.000) 25.747 5.247 ( 23.022 39.875 0.000) 46.044 5.557 ( 20.769 35.972 0.000) 41.537 7.449 ( 13.641 23.627 0.000) 27.283 7.498 ( 9.164 15.872 0.000) 18.327 7.941 ( 27.164 47.050 0.000) 54.329 7.996 ( 18.290 31.680 0.000) 36.581 9.577 ( 14.917 25.837 0.000) 29.834 9.683 ( 13.164 22.801 0.000) 26.328 11.627 ( -3.056 -5.294 0.000) 6.113 11.640 ( -4.267 -7.391 0.000) 8.534 12.655 ( 1.508 2.612 0.000) 3.016 12.853 ( 2.393 4.145 0.000) 4.787 13.711 ( 0.807 1.398 0.000) 1.614 13.778 ( 6.292 10.899 0.000) 12.585 13.869 ( 1.421 2.462 0.000) 2.843 13.945 ( 5.939 10.286 0.000) 11.877 14.398 ( -5.507 -9.539 0.000) 11.015 14.617 ( -5.688 -9.851 0.000) 11.375 15.896 ( -2.089 -3.618 0.000) 4.178 16.721 ( -15.230 -26.379 0.000) 30.460 18.209 ( -5.718 -9.905 0.000) 11.437 18.668 ( -16.654 -28.846 0.000) 33.309 ======================= Grid point 66 (30/132) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.153 ( 23.953 37.069 0.000) 44.134 5.331 ( 19.784 23.732 0.000) 30.896 6.022 ( 21.769 37.984 0.000) 43.780 6.267 ( 20.431 34.897 0.000) 40.438 7.826 ( 7.724 20.199 0.000) 21.626 7.836 ( 9.359 17.572 0.000) 19.908 8.650 ( 18.665 31.157 0.000) 36.320 8.805 ( 26.113 34.024 0.000) 42.889 10.076 ( 17.050 18.782 0.000) 25.367 10.153 ( 17.888 17.772 0.000) 25.215 11.506 ( -4.385 -6.433 0.000) 7.785 11.512 ( -3.293 -5.393 0.000) 6.319 12.713 ( 1.820 3.255 0.000) 3.729 12.949 ( 3.197 5.553 0.000) 6.408 13.723 ( -2.034 2.655 0.000) 3.345 13.907 ( -0.402 2.982 0.000) 3.009 13.973 ( 4.741 8.180 0.000) 9.455 14.142 ( 5.408 9.527 0.000) 10.955 14.248 ( -2.563 -6.099 0.000) 6.616 14.503 ( 0.823 -4.994 0.000) 5.061 15.840 ( -0.452 -3.430 0.000) 3.460 16.198 ( -15.492 -24.492 0.000) 28.980 17.986 ( -7.192 -12.756 0.000) 14.644 18.047 ( -20.689 -31.228 0.000) 37.460 ======================= Grid point 67 (31/132) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.830 ( 18.887 27.170 0.000) 33.090 5.996 ( 26.625 25.532 0.000) 36.889 6.738 ( 18.322 36.203 0.000) 40.575 6.938 ( 17.320 34.044 0.000) 38.197 8.141 ( 5.060 19.124 0.000) 19.782 8.154 ( 4.411 24.391 0.000) 24.786 9.199 ( 13.598 22.080 0.000) 25.931 9.511 ( 23.722 21.945 0.000) 32.316 10.526 ( 17.646 11.347 0.000) 20.980 10.630 ( 19.192 11.698 0.000) 22.476 11.344 ( -6.091 -8.205 0.000) 10.219 11.428 ( -0.347 -3.824 0.000) 3.840 12.783 ( 1.916 4.330 0.000) 4.735 13.070 ( 3.159 7.594 0.000) 8.225 13.688 ( -5.307 3.126 0.000) 6.159 13.909 ( -3.129 3.481 0.000) 4.680 14.080 ( -0.704 4.982 0.000) 5.031 14.198 ( 2.457 -3.708 0.000) 4.448 14.313 ( 4.443 7.541 0.000) 8.752 14.529 ( 6.284 -3.560 0.000) 7.223 15.737 ( -10.692 -20.747 0.000) 23.340 15.816 ( 1.901 -3.483 0.000) 3.968 17.354 ( -22.499 -32.364 0.000) 39.416 17.710 ( -8.388 -15.673 0.000) 17.777 ======================= Grid point 68 (32/132) ======================= q-point: ( 0.30 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.387 ( 17.618 21.257 0.000) 27.609 6.662 ( 23.738 19.411 0.000) 30.664 7.357 ( 12.663 33.896 0.000) 36.184 7.521 ( 11.320 32.714 0.000) 34.617 8.387 ( -0.015 21.492 0.000) 21.492 8.451 ( -0.094 27.317 0.000) 27.317 9.546 ( 7.621 11.398 0.000) 13.711 10.061 ( 20.593 12.058 0.000) 23.863 10.894 ( 15.452 4.102 0.000) 15.987 10.964 ( 8.715 3.374 0.000) 9.345 11.142 ( -6.460 -9.331 0.000) 11.350 11.477 ( 10.589 -1.477 0.000) 10.692 12.865 ( 1.730 6.093 0.000) 6.334 13.204 ( 2.089 9.905 0.000) 10.123 13.615 ( -6.423 3.221 0.000) 7.186 13.870 ( -5.431 4.002 0.000) 6.746 14.021 ( -9.784 1.147 0.000) 9.851 14.250 ( 6.961 -2.716 0.000) 7.472 14.442 ( 3.521 4.420 0.000) 5.651 14.615 ( 7.646 -4.893 0.000) 9.077 15.456 ( -0.841 -15.264 0.000) 15.287 15.849 ( 5.960 -2.784 0.000) 6.578 16.660 ( -20.471 -31.073 0.000) 37.210 17.391 ( -9.091 -17.967 0.000) 20.136 ======================= Grid point 69 (33/132) ======================= q-point: ( 0.35 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.832 ( 12.577 14.671 0.000) 19.324 7.172 ( 17.271 11.149 0.000) 20.557 7.830 ( 4.709 30.516 0.000) 30.878 7.953 ( 2.116 29.641 0.000) 29.717 8.565 ( -5.229 23.428 0.000) 24.004 8.682 ( -5.161 27.906 0.000) 28.379 9.706 ( 3.438 2.851 0.000) 4.466 10.454 ( 15.605 4.310 0.000) 16.189 10.921 ( -5.414 -8.581 0.000) 10.146 11.032 ( 0.802 -1.437 0.000) 1.645 11.164 ( 11.845 -2.131 0.000) 12.035 11.702 ( 15.450 -4.179 0.000) 16.005 12.965 ( 1.336 8.777 0.000) 8.878 13.329 ( -0.343 11.701 0.000) 11.706 13.543 ( -5.636 3.811 0.000) 6.804 13.801 ( -14.036 -1.087 0.000) 14.078 13.813 ( -5.745 4.470 0.000) 7.279 14.368 ( 9.506 -2.766 0.000) 9.900 14.521 ( 2.374 1.371 0.000) 2.742 14.664 ( 4.745 -7.653 0.000) 9.005 15.387 ( 7.232 -11.465 0.000) 13.555 15.975 ( 11.309 -1.899 0.000) 11.467 16.069 ( -13.891 -26.828 0.000) 30.211 17.051 ( -8.712 -18.829 0.000) 20.747 ======================= Grid point 70 (34/132) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.084 ( 3.483 7.226 0.000) 8.021 7.454 ( 6.952 2.736 0.000) 7.471 8.110 ( -5.177 25.941 0.000) 26.453 8.160 ( -9.151 23.868 0.000) 25.562 8.668 ( -10.607 24.041 0.000) 26.277 8.815 ( -10.829 25.835 0.000) 28.013 9.750 ( 1.768 -1.580 0.000) 2.371 10.675 ( 7.919 -1.528 0.000) 8.065 10.785 ( -0.961 -6.081 0.000) 6.157 11.014 ( 0.758 -3.419 0.000) 3.502 11.287 ( 7.070 -6.153 0.000) 9.373 11.862 ( 10.546 -9.780 0.000) 14.383 13.073 ( -1.531 11.103 0.000) 11.208 13.408 ( -4.204 11.200 0.000) 11.963 13.503 ( -3.993 4.813 0.000) 6.254 13.585 ( -8.619 0.634 0.000) 8.643 13.773 ( -4.393 5.327 0.000) 6.905 14.507 ( 10.113 -4.068 0.000) 10.901 14.553 ( 1.206 -0.766 0.000) 1.429 14.623 ( 0.613 -9.484 0.000) 9.504 15.451 ( 12.658 -10.890 0.000) 16.698 15.674 ( -4.713 -19.629 0.000) 20.187 16.168 ( 11.833 -3.721 0.000) 12.404 16.753 ( -3.458 -15.923 0.000) 16.295 ======================= Grid point 86 (35/132) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.824 ( 15.152 26.244 0.000) 30.304 5.871 ( 19.599 33.947 0.000) 39.198 6.764 ( 20.987 36.351 0.000) 41.975 6.960 ( 19.910 34.486 0.000) 39.821 8.193 ( 10.419 18.046 0.000) 20.838 8.245 ( 12.468 21.595 0.000) 24.936 9.209 ( 14.049 24.334 0.000) 28.098 9.405 ( 15.128 26.202 0.000) 30.256 10.424 ( 9.325 16.151 0.000) 18.649 10.510 ( 10.440 18.083 0.000) 20.880 11.355 ( -5.109 -8.850 0.000) 10.219 11.414 ( -2.499 -4.329 0.000) 4.998 12.787 ( 2.488 4.309 0.000) 4.976 13.081 ( 4.429 7.672 0.000) 8.859 13.764 ( 0.592 1.025 0.000) 1.183 13.945 ( 0.415 0.718 0.000) 0.829 14.109 ( 2.965 5.135 0.000) 5.929 14.166 ( -1.071 -1.855 0.000) 2.142 14.316 ( 4.449 7.706 0.000) 8.898 14.442 ( -0.682 -1.181 0.000) 1.364 15.725 ( -12.903 -22.349 0.000) 25.806 15.781 ( -1.334 -2.310 0.000) 2.667 17.386 ( -20.114 -34.838 0.000) 40.227 17.703 ( -9.027 -15.635 0.000) 18.053 ======================= Grid point 87 (36/132) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.333 ( 14.840 23.780 0.000) 28.030 6.503 ( 19.458 24.576 0.000) 31.346 7.449 ( 17.004 34.795 0.000) 38.728 7.618 ( 16.464 33.968 0.000) 37.748 8.538 ( 7.215 20.293 0.000) 21.538 8.663 ( 7.897 26.225 0.000) 27.388 9.584 ( 5.433 16.521 0.000) 17.391 9.862 ( 15.932 13.236 0.000) 20.713 10.713 ( 10.610 7.501 0.000) 12.993 10.846 ( 10.834 10.118 0.000) 14.824 11.157 ( -6.517 -10.444 0.000) 12.311 11.355 ( 1.081 -3.579 0.000) 3.739 12.885 ( 2.941 6.075 0.000) 6.750 13.249 ( 4.525 10.338 0.000) 11.285 13.748 ( -4.536 2.772 0.000) 5.316 13.950 ( 0.066 0.038 0.000) 0.076 14.152 ( -2.936 1.998 0.000) 3.551 14.162 ( 0.771 0.731 0.000) 1.063 14.438 ( 2.403 4.673 0.000) 5.255 14.452 ( 4.540 -4.266 0.000) 6.230 15.348 ( -6.585 -17.877 0.000) 19.052 15.759 ( 1.547 -2.082 0.000) 2.594 16.687 ( -20.438 -34.139 0.000) 39.789 17.371 ( -9.785 -18.227 0.000) 20.687 ======================= Grid point 88 (37/132) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.782 ( 12.226 18.364 0.000) 22.061 7.013 ( 16.199 15.702 0.000) 22.560 8.021 ( 10.212 32.356 0.000) 33.929 8.175 ( 8.910 32.599 0.000) 33.795 8.833 ( 2.197 22.645 0.000) 22.751 9.016 ( 0.779 28.972 0.000) 28.983 9.735 ( -1.211 8.104 0.000) 8.194 10.223 ( 15.885 4.258 0.000) 16.445 10.913 ( 1.397 -4.831 0.000) 5.029 10.959 ( 3.146 -6.118 0.000) 6.880 11.016 ( 1.400 1.981 0.000) 2.426 11.420 ( 10.906 -4.501 0.000) 11.799 13.011 ( 3.308 8.621 0.000) 9.234 13.433 ( 2.977 13.012 0.000) 13.348 13.683 ( -6.065 3.553 0.000) 7.029 13.938 ( -2.969 2.255 0.000) 3.728 14.029 ( -11.919 -0.360 0.000) 11.925 14.207 ( 4.799 -1.138 0.000) 4.932 14.491 ( 6.090 -7.410 0.000) 9.592 14.497 ( 1.624 0.821 0.000) 1.819 15.164 ( 3.047 -13.818 0.000) 14.150 15.805 ( 6.131 -1.510 0.000) 6.314 16.040 ( -16.287 -30.838 0.000) 34.874 17.014 ( -9.507 -19.591 0.000) 21.776 ======================= Grid point 89 (38/132) ======================= q-point: ( 0.35 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.093 ( 6.069 11.592 0.000) 13.084 7.356 ( 9.858 7.263 0.000) 12.244 8.424 ( 0.973 28.641 0.000) 28.658 8.534 ( -3.283 28.070 0.000) 28.261 9.062 ( -3.861 25.767 0.000) 26.055 9.250 ( -7.196 28.669 0.000) 29.559 9.737 ( -2.566 0.675 0.000) 2.654 10.489 ( 12.538 -0.389 0.000) 12.544 10.749 ( -3.269 -8.345 0.000) 8.963 10.990 ( -2.102 -2.964 0.000) 3.633 11.080 ( 9.163 -6.311 0.000) 11.126 11.564 ( 12.114 -9.446 0.000) 15.361 13.171 ( 3.275 11.855 0.000) 12.300 13.588 ( -1.776 13.682 0.000) 13.797 13.625 ( -4.918 4.342 0.000) 6.561 13.788 ( -13.601 0.236 0.000) 13.603 13.902 ( -4.449 4.220 0.000) 6.132 14.294 ( 8.177 -4.997 0.000) 9.583 14.498 ( 3.677 -8.303 0.000) 9.081 14.517 ( 1.522 -2.122 0.000) 2.612 15.139 ( 8.720 -13.510 0.000) 16.079 15.554 ( -7.222 -24.344 0.000) 25.393 15.938 ( 10.609 -1.706 0.000) 10.745 16.674 ( -7.117 -18.633 0.000) 19.946 ======================= Grid point 90 (39/132) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.205 ( -2.948 5.106 0.000) 5.896 7.480 ( 0.057 -0.098 0.000) 0.113 8.609 ( -12.703 22.013 0.000) 25.415 8.610 ( -12.908 22.345 0.000) 25.805 9.171 ( -14.720 25.495 0.000) 29.440 9.331 ( -14.775 25.591 0.000) 29.550 9.706 ( 1.447 -2.507 0.000) 2.894 10.611 ( 2.844 -4.926 0.000) 5.688 10.676 ( 2.716 -4.708 0.000) 5.435 10.940 ( 2.038 -3.529 0.000) 4.075 11.128 ( 5.601 -9.702 0.000) 11.203 11.623 ( 7.945 -13.762 0.000) 15.891 13.300 ( -6.064 10.504 0.000) 12.129 13.572 ( -3.092 5.356 0.000) 6.184 13.604 ( -3.085 5.343 0.000) 6.170 13.701 ( -6.627 11.479 0.000) 13.255 13.883 ( -3.199 5.540 0.000) 6.397 14.353 ( 6.194 -10.728 0.000) 12.388 14.475 ( 3.137 -5.434 0.000) 6.275 14.516 ( 1.782 -3.087 0.000) 3.564 15.162 ( 9.846 -17.054 0.000) 19.692 15.353 ( 7.453 -12.910 0.000) 14.907 16.059 ( 4.075 -7.055 0.000) 8.147 16.481 ( 6.204 -10.749 0.000) 12.411 ======================= Grid point 108 (40/132) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.771 ( 11.509 19.934 0.000) 23.018 6.947 ( 11.413 19.767 0.000) 22.825 8.097 ( 17.298 29.960 0.000) 34.595 8.265 ( 17.612 30.504 0.000) 35.223 8.923 ( 10.321 17.876 0.000) 20.641 9.167 ( 13.688 23.709 0.000) 27.377 9.847 ( 5.336 9.242 0.000) 10.672 10.053 ( 4.319 7.481 0.000) 8.639 10.828 ( 2.415 4.182 0.000) 4.829 10.939 ( -6.453 -11.176 0.000) 12.905 11.017 ( 3.532 6.118 0.000) 7.064 11.292 ( -1.282 -2.221 0.000) 2.565 13.025 ( 4.646 8.047 0.000) 9.292 13.474 ( 6.933 12.009 0.000) 13.867 13.782 ( 0.013 0.023 0.000) 0.026 13.932 ( -0.307 -0.532 0.000) 0.614 14.144 ( -1.894 -3.281 0.000) 3.788 14.209 ( 1.576 2.730 0.000) 3.153 14.365 ( -2.289 -3.964 0.000) 4.577 14.485 ( -0.042 -0.072 0.000) 0.084 15.057 ( -6.145 -10.644 0.000) 12.290 15.743 ( 0.455 0.788 0.000) 0.909 16.025 ( -18.336 -31.759 0.000) 36.672 16.998 ( -11.001 -19.055 0.000) 22.002 ======================= Grid point 109 (41/132) ======================= q-point: ( 0.30 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.107 ( 7.401 14.131 0.000) 15.952 7.277 ( 9.047 10.706 0.000) 14.017 8.616 ( 9.542 26.926 0.000) 28.567 8.792 ( 7.642 28.855 0.000) 29.850 9.234 ( 6.824 15.855 0.000) 17.261 9.573 ( 3.805 26.369 0.000) 26.643 9.910 ( -9.407 11.022 0.000) 14.491 10.237 ( 14.658 -2.399 0.000) 14.853 10.732 ( -4.980 -9.383 0.000) 10.623 10.888 ( 4.905 -4.431 0.000) 6.610 11.036 ( -4.634 -0.452 0.000) 4.656 11.298 ( 7.214 -7.499 0.000) 10.406 13.207 ( 5.513 11.072 0.000) 12.368 13.712 ( 4.530 14.744 0.000) 15.425 13.750 ( -4.518 3.088 0.000) 5.472 13.947 ( 2.291 -0.977 0.000) 2.491 14.010 ( -10.574 -1.418 0.000) 10.669 14.210 ( -3.323 0.217 0.000) 3.330 14.340 ( 5.586 -6.581 0.000) 8.632 14.452 ( 0.697 -6.013 0.000) 6.053 14.925 ( 1.394 -9.576 0.000) 9.677 15.462 ( -12.242 -26.666 0.000) 29.341 15.797 ( 4.854 0.945 0.000) 4.945 16.630 ( -9.433 -18.672 0.000) 20.920 ======================= Grid point 110 (42/132) ======================= q-point: ( 0.35 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.291 ( 0.723 8.218 0.000) 8.250 7.459 ( 3.733 3.089 0.000) 4.845 8.943 ( -0.724 23.072 0.000) 23.084 9.033 ( -8.965 21.307 0.000) 23.116 9.516 ( 8.095 15.317 0.000) 17.324 9.775 ( -15.757 6.381 0.000) 17.000 9.798 ( -8.263 25.989 0.000) 27.271 10.465 ( 11.208 -0.949 0.000) 11.248 10.603 ( -0.562 -6.078 0.000) 6.104 10.908 ( -4.378 -5.392 0.000) 6.946 10.915 ( 6.734 -10.358 0.000) 12.354 11.342 ( 8.600 -12.309 0.000) 15.016 13.429 ( 4.867 13.726 0.000) 14.563 13.713 ( -3.823 4.473 0.000) 5.884 13.753 ( -13.507 1.982 0.000) 13.652 13.922 ( -2.403 14.032 0.000) 14.236 13.971 ( -0.673 2.506 0.000) 2.595 14.159 ( 2.996 -8.323 0.000) 8.846 14.372 ( 3.444 -3.940 0.000) 5.233 14.412 ( 3.871 -9.331 0.000) 10.102 14.875 ( 4.449 -11.514 0.000) 12.343 15.125 ( 0.688 -18.621 0.000) 18.634 15.916 ( 7.049 -0.209 0.000) 7.052 16.334 ( -3.594 -15.027 0.000) 15.451 ======================= Grid point 129 (43/132) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.332 ( 4.724 8.182 0.000) 9.447 7.434 ( 2.907 5.035 0.000) 5.813 9.067 ( 10.381 17.980 0.000) 20.762 9.285 ( 10.704 18.540 0.000) 21.408 9.424 ( 2.916 5.051 0.000) 5.833 10.034 ( 11.032 19.108 0.000) 22.064 10.093 ( -2.112 -3.658 0.000) 4.224 10.252 ( 8.253 14.295 0.000) 16.506 10.577 ( -3.309 -5.732 0.000) 6.618 10.772 ( -3.990 -6.910 0.000) 7.979 10.956 ( -5.058 -8.761 0.000) 10.116 11.163 ( -2.594 -4.493 0.000) 5.188 13.450 ( 7.622 13.202 0.000) 15.245 13.795 ( 0.614 1.064 0.000) 1.229 13.938 ( 0.618 1.070 0.000) 1.236 13.959 ( -2.563 -4.440 0.000) 5.126 14.001 ( 7.652 13.254 0.000) 15.304 14.126 ( -4.034 -6.986 0.000) 8.067 14.271 ( -5.777 -10.007 0.000) 11.555 14.309 ( 0.909 1.575 0.000) 1.818 14.796 ( -2.296 -3.976 0.000) 4.591 15.008 ( -10.495 -18.178 0.000) 20.991 15.850 ( 2.580 4.469 0.000) 5.161 16.292 ( -8.551 -14.810 0.000) 17.101 ======================= Grid point 130 (44/132) ======================= q-point: ( 0.35 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.417 ( -2.540 4.399 0.000) 5.080 7.481 ( 0.381 -0.659 0.000) 0.761 9.289 ( -5.306 9.190 0.000) 10.611 9.369 ( -7.914 13.706 0.000) 15.827 9.570 ( 2.993 -5.185 0.000) 5.987 9.994 ( -4.721 8.177 0.000) 9.442 10.257 ( -11.034 19.111 0.000) 22.068 10.509 ( -3.340 5.785 0.000) 6.680 10.518 ( 1.285 -2.230 0.000) 2.574 10.672 ( 7.738 -13.402 0.000) 15.475 10.777 ( 4.172 -7.226 0.000) 8.344 11.124 ( 4.329 -7.498 0.000) 8.658 13.665 ( -3.766 6.523 0.000) 7.532 13.800 ( -2.230 3.863 0.000) 4.461 13.829 ( -5.196 8.999 0.000) 10.391 14.000 ( 0.359 -0.623 0.000) 0.719 14.004 ( 2.773 -4.802 0.000) 5.546 14.147 ( 8.845 -15.320 0.000) 17.690 14.186 ( -5.654 9.793 0.000) 11.308 14.329 ( 0.474 -0.822 0.000) 0.949 14.736 ( 1.324 -2.292 0.000) 2.647 14.819 ( 6.498 -11.256 0.000) 12.997 15.938 ( -1.362 2.363 0.000) 2.728 16.098 ( 4.659 -8.074 0.000) 9.322 ======================= Grid point 421 (45/132) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -0.000 0.000 31.939) 31.939 0.629 ( 0.000 0.000 31.939) 31.939 1.255 ( 0.000 0.000 63.806) 63.806 2.009 ( 0.000 0.000 -11.696) 11.696 2.009 ( -0.000 0.000 -11.696) 11.696 4.033 ( 0.000 -0.000 -23.805) 23.805 6.595 ( 0.000 0.000 3.099) 3.099 6.595 ( 0.000 -0.000 3.099) 3.099 6.827 ( 0.000 0.000 -2.483) 2.483 6.827 ( 0.000 0.000 -2.483) 2.483 12.510 ( 0.000 -0.000 1.151) 1.151 12.510 ( 0.000 -0.000 1.151) 1.151 12.613 ( 0.000 -0.000 -1.322) 1.322 12.613 ( 0.000 0.000 -1.322) 1.322 13.629 ( 0.000 0.000 0.961) 0.961 13.629 ( 0.000 0.000 0.961) 0.961 13.702 ( -0.000 0.000 -0.795) 0.795 13.702 ( 0.000 -0.000 -0.795) 0.795 14.894 ( 0.000 -0.000 13.505) 13.505 16.125 ( -0.000 -0.000 -17.232) 17.232 18.992 ( 0.000 -0.000 14.347) 14.347 20.044 ( -0.000 -0.000 -13.515) 13.515 21.109 ( -0.000 0.000 7.281) 7.281 21.473 ( -0.000 0.000 -2.917) 2.917 ======================= Grid point 422 (46/132) ======================= q-point: ( 0.05 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 39.414 22.756 16.232) 48.320 1.321 ( 15.265 8.813 48.541) 51.642 1.904 ( 67.147 38.768 16.703) 79.314 2.268 ( 21.104 12.184 -10.329) 26.467 2.624 ( 46.565 26.884 -9.473) 54.596 3.982 ( -3.366 -1.944 -21.894) 22.236 6.629 ( 2.967 1.713 3.059) 4.593 6.847 ( 20.403 11.779 4.145) 23.921 6.859 ( 2.687 1.551 -2.446) 3.951 7.404 ( 25.768 14.877 -18.028) 34.790 12.515 ( 0.425 0.245 1.222) 1.317 12.624 ( 0.956 0.552 -1.406) 1.788 12.663 ( 11.478 6.627 -0.221) 13.256 12.712 ( 4.756 2.746 -0.133) 5.494 12.755 ( -33.121 -19.122 31.511) 49.554 13.370 ( -23.917 -13.809 -1.304) 27.648 13.632 ( 0.270 0.156 0.991) 1.038 13.707 ( 0.435 0.251 -0.811) 0.954 15.079 ( 11.889 6.864 12.703) 18.703 15.814 ( -14.915 -8.611 11.444) 20.678 18.464 ( -30.043 -17.346 4.088) 34.931 19.369 ( -55.371 -31.968 -9.698) 64.668 19.511 ( -27.428 -15.836 45.513) 55.449 20.805 ( -19.971 -11.530 -4.000) 23.405 ======================= Grid point 423 (47/132) ======================= q-point: ( 0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 24.595 14.200 35.534) 45.489 2.188 ( 42.541 24.561 8.996) 49.939 2.892 ( 31.656 18.277 -8.009) 37.421 3.515 ( 70.162 40.508 6.413) 81.270 3.746 ( 27.967 16.147 -19.334) 37.639 4.054 ( 30.512 17.616 -5.261) 35.623 6.727 ( 5.494 3.172 2.944) 6.993 6.948 ( 4.979 2.874 -2.343) 6.208 7.439 ( 29.579 17.077 4.702) 34.477 7.932 ( 22.653 13.079 -8.436) 27.485 12.208 ( -15.267 -8.815 13.417) 22.154 12.530 ( 0.953 0.550 1.392) 1.775 12.656 ( 1.735 1.002 -1.615) 2.573 12.731 ( -22.320 -12.886 -4.945) 26.243 12.922 ( 10.095 5.828 1.134) 11.712 13.042 ( 12.074 6.971 -0.161) 13.943 13.640 ( 0.340 0.196 1.088) 1.156 13.721 ( 0.727 0.420 -0.867) 1.207 15.305 ( 6.381 3.684 10.095) 12.498 15.483 ( -15.033 -8.679 10.458) 20.266 17.907 ( -62.233 -35.930 -6.677) 72.170 18.000 ( -16.266 -9.391 -21.045) 28.208 19.150 ( -12.249 -7.072 28.967) 32.236 20.330 ( -21.109 -12.188 -8.503) 25.815 ======================= Grid point 424 (48/132) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 33.793 19.510 21.412) 44.509 3.153 ( 41.354 23.876 6.057) 48.135 3.664 ( 34.843 20.117 -6.176) 40.705 3.943 ( 8.058 4.652 -16.794) 19.199 5.072 ( 65.008 37.532 3.485) 75.145 5.294 ( 58.352 33.690 -0.944) 67.386 6.876 ( 7.304 4.217 2.766) 8.876 7.082 ( 6.588 3.804 -2.185) 7.915 8.154 ( 32.073 18.517 3.648) 37.214 8.483 ( 25.437 14.686 -4.221) 29.674 11.944 ( -8.736 -5.044 4.474) 11.035 12.235 ( -18.418 -10.634 -3.168) 21.502 12.559 ( 1.514 0.874 1.577) 2.354 12.702 ( 2.287 1.321 -1.874) 3.238 13.180 ( 11.897 6.869 1.553) 13.825 13.344 ( 12.307 7.105 -2.428) 14.417 13.645 ( 0.048 0.028 1.279) 1.280 13.739 ( 0.743 0.429 -0.981) 1.303 15.120 ( -15.981 -9.226 6.342) 19.512 15.320 ( -6.535 -3.773 3.574) 8.349 16.720 ( -37.458 -21.626 3.414) 43.387 17.651 ( -15.974 -9.223 -23.526) 29.895 18.875 ( -11.762 -6.791 21.751) 25.643 19.842 ( -21.474 -12.398 -7.708) 25.966 ======================= Grid point 425 (49/132) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( 38.829 22.418 12.073) 46.433 4.075 ( 38.877 22.446 4.452) 45.111 4.232 ( 17.333 10.007 -11.099) 22.885 4.463 ( 34.487 19.911 -4.853) 40.117 6.464 ( 55.709 32.164 2.431) 64.374 6.604 ( 55.571 32.084 -0.659) 64.171 7.056 ( 8.317 4.802 2.528) 9.931 7.243 ( 7.392 4.268 -1.977) 8.762 8.891 ( 31.918 18.428 2.246) 36.924 9.093 ( 27.626 15.950 -2.494) 31.997 11.780 ( -5.996 -3.462 1.234) 7.033 11.896 ( -11.562 -6.676 -1.632) 13.451 12.599 ( 1.939 1.119 1.726) 2.827 12.759 ( 2.619 1.512 -2.144) 3.707 13.458 ( 12.107 6.990 0.975) 14.013 13.598 ( 10.053 5.804 -2.602) 11.897 13.639 ( -0.637 -0.368 1.582) 1.745 13.752 ( 0.340 0.196 -1.161) 1.226 14.774 ( -13.617 -7.862 3.499) 16.108 15.026 ( -15.685 -9.056 -2.110) 18.234 16.206 ( -10.675 -6.163 10.537) 16.216 17.247 ( -19.236 -11.106 -16.970) 27.952 18.614 ( -10.978 -6.338 13.722) 18.682 19.336 ( -23.011 -13.285 -6.250) 27.296 ======================= Grid point 426 (50/132) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.188 ( 39.727 22.936 6.498) 46.331 4.730 ( 25.795 14.893 -6.500) 30.486 4.930 ( 35.591 20.548 3.386) 41.236 5.231 ( 32.265 18.628 -3.841) 37.454 7.251 ( 8.572 4.949 2.221) 10.144 7.415 ( 7.412 4.280 -1.714) 8.729 7.620 ( 45.378 26.199 2.862) 52.476 7.815 ( 49.320 28.475 -1.698) 56.975 9.607 ( 30.363 17.530 1.483) 35.092 9.741 ( 28.679 16.558 -1.627) 33.155 11.653 ( -5.353 -3.090 0.092) 6.182 11.682 ( -7.497 -4.328 -0.569) 8.675 12.645 ( 2.082 1.202 1.834) 3.024 12.821 ( 2.725 1.573 -2.436) 3.980 13.614 ( -1.603 -0.926 1.981) 2.712 13.715 ( 9.716 5.609 0.038) 11.219 13.751 ( -0.529 -0.305 -1.376) 1.505 13.816 ( 9.278 5.357 -2.552) 11.014 14.521 ( -7.912 -4.568 3.080) 9.642 14.747 ( -7.435 -4.293 -2.444) 8.927 16.069 ( -3.305 -1.908 8.938) 9.719 16.779 ( -21.133 -12.201 -8.642) 25.887 18.367 ( -10.805 -6.238 5.954) 13.824 18.777 ( -25.819 -14.907 -4.197) 30.108 ======================= Grid point 427 (51/132) ======================= q-point: ( 0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.066 ( 36.208 20.905 3.958) 41.997 5.401 ( 32.338 18.670 -4.025) 37.557 5.700 ( 31.456 18.161 2.578) 36.413 5.933 ( 28.709 16.575 -3.003) 33.287 7.444 ( 8.128 4.693 1.840) 9.564 7.578 ( 6.750 3.897 -1.397) 7.919 8.546 ( 35.259 20.357 3.596) 40.872 8.843 ( 40.122 23.165 -3.415) 46.455 10.271 ( 27.273 15.746 1.682) 31.538 10.390 ( 27.215 15.713 -1.095) 31.444 11.524 ( -6.135 -3.542 0.022) 7.084 11.545 ( -4.168 -2.406 -0.485) 4.837 12.692 ( 1.902 1.098 1.920) 2.917 12.882 ( 2.575 1.487 -2.787) 4.075 13.565 ( -2.609 -1.506 2.433) 3.872 13.726 ( -1.665 -0.961 -1.562) 2.477 13.879 ( 4.392 2.536 0.122) 5.073 14.028 ( 8.877 5.125 -3.880) 10.960 14.424 ( -0.690 -0.398 4.492) 4.562 14.683 ( 1.227 0.708 -2.327) 2.724 16.015 ( -1.618 -0.934 4.809) 5.159 16.308 ( -19.124 -11.041 -2.327) 22.205 18.111 ( -11.635 -6.718 0.054) 13.435 18.155 ( -28.114 -16.231 -0.949) 32.477 ======================= Grid point 428 (52/132) ======================= q-point: ( 0.35 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.834 ( 30.807 17.786 4.007) 35.797 6.173 ( 33.750 19.485 -4.076) 39.183 6.364 ( 26.177 15.114 1.914) 30.288 6.537 ( 23.766 13.722 -2.261) 27.536 7.619 ( 7.003 4.043 1.397) 8.206 7.720 ( 5.520 3.187 -1.045) 6.460 9.229 ( 24.188 13.965 4.461) 28.284 9.653 ( 30.475 17.595 -5.861) 35.675 10.837 ( 21.378 12.343 2.266) 24.789 10.918 ( 16.163 9.332 -0.065) 18.664 11.373 ( -6.557 -3.786 1.486) 7.716 11.537 ( 5.559 3.209 -2.214) 6.790 12.731 ( 1.475 0.851 1.992) 2.621 12.937 ( 2.138 1.234 -3.220) 4.058 13.497 ( -3.262 -1.884 2.903) 4.756 13.676 ( -2.605 -1.504 -1.671) 3.441 13.909 ( -2.007 -1.159 2.458) 3.378 14.207 ( 6.634 3.830 -6.023) 9.744 14.470 ( 4.191 2.420 5.707) 7.483 14.766 ( 5.073 2.929 -2.660) 6.434 15.944 ( -11.730 -6.772 0.753) 13.565 15.998 ( 0.395 0.228 -0.425) 0.623 17.510 ( -27.511 -15.884 3.971) 32.014 17.830 ( -12.948 -7.475 -3.627) 15.385 ======================= Grid point 429 (53/132) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.472 ( 24.289 14.023 4.936) 28.478 6.889 ( 19.399 11.200 1.333) 22.440 6.894 ( 28.133 16.243 -5.150) 32.891 7.010 ( 17.125 9.887 -1.560) 19.836 7.760 ( 5.190 2.996 0.932) 6.065 7.828 ( 3.840 2.217 -0.709) 4.491 9.655 ( 13.127 7.579 5.468) 16.113 10.234 ( 19.931 11.507 -9.590) 24.933 11.090 ( 1.834 1.059 0.414) 2.158 11.123 ( -1.303 -0.752 -0.186) 1.516 11.351 ( 9.639 5.565 8.032) 13.726 11.818 ( 15.508 8.953 -4.303) 18.417 12.758 ( 0.942 0.544 2.042) 2.313 12.978 ( 1.452 0.839 -3.713) 4.074 13.422 ( -3.098 -1.789 3.366) 4.912 13.612 ( -2.776 -1.603 -1.688) 3.623 13.792 ( -7.489 -4.324 6.178) 10.628 14.332 ( 4.248 2.453 -8.359) 9.692 14.591 ( 5.890 3.400 5.324) 8.637 14.872 ( 3.350 1.934 -3.113) 4.965 15.786 ( -2.211 -1.276 1.707) 3.071 16.049 ( 3.973 2.294 -6.353) 7.836 16.932 ( -21.925 -12.658 10.451) 27.389 17.520 ( -13.950 -8.054 -5.290) 16.954 ======================= Grid point 430 (54/132) ======================= q-point: ( 0.45 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.918 ( 13.893 8.021 5.756) 17.044 7.240 ( 10.933 6.312 0.781) 12.648 7.308 ( 8.649 4.994 -0.848) 10.023 7.419 ( 16.621 9.596 -6.226) 20.178 7.852 ( 2.763 1.595 0.531) 3.235 7.894 ( 1.908 1.102 -0.472) 2.254 9.851 ( 4.651 2.685 6.116) 8.140 10.549 ( 7.407 4.276 -14.170) 16.552 11.047 ( -1.864 -1.076 4.042) 4.579 11.112 ( 0.564 0.326 0.009) 0.651 11.570 ( 6.851 3.955 8.977) 11.965 12.119 ( 9.518 5.495 -5.372) 12.233 12.774 ( 0.435 0.251 2.059) 2.120 13.002 ( 0.677 0.391 -4.150) 4.223 13.363 ( -1.892 -1.093 3.751) 4.341 13.557 ( -1.823 -1.052 -1.650) 2.674 13.620 ( -6.307 -3.641 8.765) 11.395 14.400 ( 1.658 0.957 -11.841) 11.995 14.722 ( 5.132 2.963 4.312) 7.328 14.905 ( -0.254 -0.147 -2.218) 2.237 15.818 ( 4.335 2.503 2.321) 5.518 16.122 ( -0.683 -0.395 -8.831) 8.866 16.579 ( -6.247 -3.607 13.762) 15.538 17.205 ( -12.812 -7.397 -5.215) 15.686 ======================= Grid point 431 (55/132) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 283 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.081 ( 0.000 0.000 6.093) 6.093 7.373 ( 0.000 0.000 0.368) 0.368 7.403 ( 0.000 0.000 -0.340) 0.340 7.616 ( -0.000 -0.000 -6.717) 6.717 7.884 ( 0.000 0.000 0.356) 0.356 7.916 ( 0.000 0.000 -0.396) 0.396 9.899 ( 0.000 0.000 6.257) 6.257 10.617 ( 0.001 0.000 -15.230) 15.230 11.038 ( 0.001 0.001 4.872) 4.872 11.120 ( -0.000 -0.000 -0.095) 0.095 11.648 ( 0.000 0.000 9.570) 9.570 12.230 ( 0.000 0.000 -5.907) 5.907 12.779 ( 0.000 0.000 2.060) 2.060 13.010 ( 0.000 0.000 -4.330) 4.330 13.340 ( 0.000 0.000 3.907) 3.907 13.535 ( 0.000 0.000 -1.624) 1.624 13.542 ( 0.000 0.000 9.630) 9.630 14.416 ( 0.000 0.000 -13.766) 13.766 14.796 ( 0.000 0.000 3.172) 3.172 14.888 ( 0.000 0.000 -0.738) 0.738 15.931 ( -0.000 -0.000 1.505) 1.505 16.021 ( -0.000 -0.000 -0.222) 0.222 16.582 ( -0.001 -0.001 6.148) 6.148 17.018 ( 0.002 0.001 -4.377) 4.377 ======================= Grid point 443 (56/132) ======================= q-point: ( 0.05 0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 12.451 21.565 39.798) 46.946 1.937 ( 24.887 43.106 10.185) 50.806 2.698 ( 17.833 30.888 -7.541) 36.455 3.092 ( 40.417 70.005 6.694) 81.111 3.477 ( 29.137 50.467 -11.192) 59.339 3.960 ( 2.547 4.411 -15.098) 15.934 6.699 ( 3.018 5.227 2.996) 6.739 6.923 ( 2.800 4.850 -2.380) 6.085 7.259 ( 16.012 27.734 4.731) 32.372 7.791 ( 12.674 21.953 -10.449) 27.418 12.311 ( -10.732 -18.589 17.575) 27.741 12.527 ( 0.532 0.922 1.305) 1.684 12.638 ( 0.735 1.273 -1.388) 2.021 12.838 ( -3.702 -6.412 -5.474) 9.207 12.864 ( 5.760 9.977 0.544) 11.533 13.002 ( -2.872 -4.975 1.189) 5.866 13.640 ( 0.336 0.582 1.048) 1.245 13.718 ( 0.483 0.836 -0.827) 1.271 15.258 ( 4.966 8.602 11.101) 14.896 15.573 ( -8.456 -14.647 11.461) 20.430 18.096 ( -9.661 -16.733 -17.747) 26.235 18.307 ( -38.065 -65.930 -7.846) 76.532 19.226 ( -7.392 -12.803 31.309) 34.623 20.459 ( -12.118 -20.989 -8.248) 25.601 ======================= Grid point 444 (57/132) ======================= q-point: ( 0.10 0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 23.471 26.989 25.716) 44.053 2.836 ( 31.164 38.414 6.691) 49.916 3.392 ( 25.940 30.918 -6.311) 40.849 3.887 ( 4.315 4.826 -18.949) 20.024 4.537 ( 50.536 58.796 3.745) 77.620 4.795 ( 44.560 48.637 -0.868) 65.969 6.832 ( 5.012 7.265 2.900) 9.291 7.046 ( 4.519 7.055 -2.259) 8.677 7.884 ( 24.020 26.523 4.097) 36.017 8.268 ( 18.574 20.081 -5.282) 27.859 12.021 ( -7.845 -9.158 6.651) 13.771 12.392 ( -15.879 -18.714 -3.681) 24.817 12.550 ( 0.846 1.372 1.407) 2.139 12.676 ( 1.908 1.234 -1.578) 2.767 13.088 ( 8.481 10.206 1.419) 13.345 13.242 ( 10.058 11.879 -2.070) 15.702 13.652 ( 0.067 1.032 1.196) 1.581 13.739 ( 0.557 1.337 -0.884) 1.697 15.247 ( -12.107 -14.274 7.782) 20.270 15.346 ( -0.776 -1.366 6.424) 6.613 17.069 ( -36.770 -42.592 -0.602) 56.272 17.775 ( -11.428 -13.381 -24.295) 29.998 18.970 ( -9.039 -10.601 24.373) 28.074 20.016 ( -16.101 -18.636 -8.138) 25.938 ======================= Grid point 445 (58/132) ======================= q-point: ( 0.15 0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( 31.122 29.892 15.016) 45.690 3.745 ( 32.004 34.290 4.462) 47.117 4.089 ( 11.654 10.988 -12.734) 20.462 4.169 ( 28.304 29.701 -5.003) 41.331 5.938 ( 49.351 47.486 2.088) 68.519 6.059 ( 48.839 41.950 -0.381) 64.383 7.010 ( 5.973 9.369 2.833) 11.467 7.214 ( 5.185 9.721 -2.085) 11.213 8.581 ( 27.397 23.720 2.685) 36.338 8.823 ( 23.080 19.078 -3.010) 30.095 11.837 ( -5.598 -5.520 2.105) 8.139 12.007 ( -11.400 -11.497 -2.175) 16.336 12.584 ( 1.343 1.648 1.545) 2.628 12.728 ( 2.543 1.423 -1.903) 3.481 13.350 ( 10.029 9.933 1.304) 14.176 13.511 ( 8.808 9.379 -2.769) 13.161 13.660 ( -0.749 1.424 1.468) 2.178 13.761 ( 0.119 1.824 -1.009) 2.088 14.897 ( -12.244 -12.648 4.346) 18.132 15.158 ( -12.056 -12.740 -0.757) 17.557 16.329 ( -15.502 -15.757 9.084) 23.898 17.412 ( -14.847 -14.713 -20.200) 29.068 18.711 ( -9.324 -9.531 17.084) 21.671 19.538 ( -18.466 -17.972 -6.880) 26.670 ======================= Grid point 446 (59/132) ======================= q-point: ( 0.20 0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.807 ( 34.807 30.222 8.133) 46.809 4.479 ( 20.944 15.810 -8.171) 27.484 4.628 ( 29.669 31.564 3.796) 43.484 4.947 ( 28.005 28.302 -3.921) 40.008 7.110 ( 38.683 27.892 1.709) 47.720 7.189 ( 14.574 13.651 0.127) 19.969 7.314 ( 37.740 33.705 1.457) 50.621 7.442 ( 10.472 19.478 -1.371) 22.157 9.283 ( 28.422 20.574 1.565) 35.122 9.432 ( 26.253 17.761 -1.901) 31.754 11.704 ( -4.663 -4.153 0.405) 6.257 11.757 ( -7.578 -7.010 -0.890) 10.361 12.628 ( 1.700 1.848 1.683) 3.023 12.790 ( 2.775 1.768 -2.233) 3.976 13.617 ( 9.662 8.691 0.479) 13.005 13.649 ( -1.822 1.468 1.707) 2.896 13.740 ( 7.501 8.236 -2.500) 11.417 13.775 ( -0.845 2.178 -1.177) 2.616 14.599 ( -9.017 -9.290 2.839) 13.254 14.820 ( -9.607 -10.889 -2.419) 14.721 16.094 ( -3.923 -5.149 10.185) 12.068 16.974 ( -17.890 -16.341 -12.180) 27.119 18.461 ( -9.123 -9.137 9.165) 15.834 19.014 ( -21.373 -19.070 -5.190) 29.110 ======================= Grid point 447 (60/132) ======================= q-point: ( 0.25 0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.698 ( 34.268 27.957 4.251) 44.429 5.069 ( 27.699 19.162 -4.729) 34.012 5.428 ( 27.635 29.096 3.104) 40.248 5.682 ( 25.550 26.464 -3.059) 36.912 7.417 ( 5.330 11.926 1.704) 13.174 7.542 ( 6.367 9.415 -1.259) 11.435 8.184 ( 33.800 29.028 2.895) 44.648 8.404 ( 40.684 30.044 -2.235) 50.624 9.956 ( 27.696 17.198 1.318) 32.627 10.068 ( 27.772 16.028 -1.280) 32.091 11.581 ( -5.063 -4.220 -0.098) 6.592 11.592 ( -5.096 -4.582 -0.317) 6.860 12.677 ( 1.687 2.062 1.818) 3.226 12.857 ( 2.626 2.277 -2.582) 4.330 13.616 ( -3.361 1.164 2.212) 4.188 13.766 ( -2.157 1.863 -1.545) 3.242 13.836 ( 5.838 6.390 -0.040) 8.655 13.949 ( 7.541 7.719 -2.988) 11.197 14.426 ( -2.616 -4.799 3.580) 6.534 14.659 ( -0.600 -4.360 -2.281) 4.957 16.014 ( -1.189 -3.608 6.806) 7.794 16.494 ( -18.171 -16.382 -4.811) 24.934 18.209 ( -9.463 -9.742 2.450) 13.801 18.422 ( -24.305 -20.836 -2.584) 32.118 ======================= Grid point 448 (61/132) ======================= q-point: ( 0.30 0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.509 ( 30.129 23.140 3.251) 38.128 5.797 ( 32.641 20.871 -3.700) 38.919 6.144 ( 23.435 26.239 2.420) 35.264 6.341 ( 21.423 24.343 -2.278) 32.507 7.619 ( 3.587 13.057 1.339) 13.606 7.720 ( 3.094 10.580 -1.072) 11.076 8.952 ( 26.624 19.815 3.864) 33.412 9.297 ( 33.017 22.031 -4.386) 39.934 10.563 ( 24.705 13.212 1.930) 28.082 10.671 ( 24.156 12.181 -0.725) 27.063 11.439 ( -6.108 -5.016 0.456) 7.916 11.502 ( -0.451 -1.844 -1.019) 2.154 12.725 ( 1.246 2.368 1.967) 3.321 12.923 ( 2.034 2.952 -2.980) 4.662 13.558 ( -4.431 0.716 2.668) 5.221 13.730 ( -3.679 1.365 -1.690) 4.273 13.938 ( 0.060 3.370 0.949) 3.501 14.141 ( 6.481 6.005 -4.758) 10.035 14.409 ( 3.538 -1.034 5.219) 6.390 14.686 ( 5.433 -0.455 -2.383) 5.950 15.973 ( 0.486 -3.261 2.012) 3.862 16.061 ( -13.536 -13.674 -0.262) 19.242 17.778 ( -25.341 -21.636 1.510) 33.355 17.936 ( -10.356 -10.946 -2.184) 15.226 ======================= Grid point 449 (62/132) ======================= q-point: ( 0.35 0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.197 ( 25.758 18.298 3.984) 31.846 6.547 ( 30.676 17.713 -4.531) 35.712 6.744 ( 17.558 22.966 1.866) 28.969 6.890 ( 15.521 21.628 -1.497) 26.663 7.795 ( 1.282 13.864 0.770) 13.944 7.859 ( 0.612 10.918 -0.719) 10.958 9.483 ( 17.158 11.157 4.887) 21.042 9.975 ( 24.572 14.422 -7.434) 29.446 11.030 ( 12.394 5.310 0.958) 13.518 11.037 ( 10.691 4.025 0.822) 11.453 11.295 ( -2.644 -3.643 4.096) 6.086 11.622 ( 13.870 4.646 -3.428) 15.023 12.766 ( 0.468 2.863 2.119) 3.592 12.983 ( 0.957 3.731 -3.449) 5.170 13.484 ( -4.715 0.534 3.124) 5.681 13.671 ( -4.358 1.001 -1.780) 4.813 13.893 ( -6.905 -0.490 4.270) 8.133 14.285 ( 4.673 3.700 -6.562) 8.864 14.504 ( 6.675 0.972 5.307) 8.583 14.795 ( 6.331 -0.255 -2.956) 6.992 15.793 ( -4.289 -8.361 1.373) 9.496 15.980 ( 3.770 -2.163 -3.722) 5.722 17.152 ( -22.382 -19.948 7.374) 30.875 17.635 ( -11.303 -12.141 -4.734) 17.251 ======================= Grid point 450 (63/132) ======================= q-point: ( 0.40 0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.736 ( 18.424 12.339 4.854) 22.699 7.151 ( 20.919 11.006 -4.996) 24.160 7.195 ( 11.357 18.255 0.825) 21.516 7.291 ( 8.085 17.647 -0.652) 19.422 7.935 ( -1.573 14.543 -0.011) 14.628 7.955 ( -1.901 10.648 -0.379) 10.823 9.772 ( 8.253 4.092 5.814) 10.893 10.416 ( 14.063 6.531 -11.860) 19.521 11.068 ( -3.119 -3.609 2.054) 5.193 11.094 ( 1.188 -0.768 0.201) 1.429 11.444 ( 11.492 2.832 8.277) 14.443 11.947 ( 15.278 3.534 -4.753) 16.386 12.798 ( -0.532 3.645 2.187) 4.284 13.028 ( -0.512 4.366 -3.962) 5.918 13.415 ( -3.993 1.069 3.563) 5.457 13.608 ( -3.959 1.152 -1.714) 4.465 13.724 ( -9.393 -2.572 7.517) 12.303 14.376 ( 2.640 1.838 -9.604) 10.128 14.635 ( 7.043 1.002 4.578) 8.460 14.866 ( 3.186 -2.565 -2.919) 5.025 15.739 ( 4.076 -3.568 2.011) 5.778 16.056 ( 5.940 -2.124 -9.288) 11.228 16.661 ( -12.944 -13.983 13.854) 23.559 17.314 ( -11.370 -12.594 -5.438) 17.817 ======================= Grid point 451 (64/132) ======================= q-point: ( 0.45 0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.043 ( 6.736 4.582 5.405) 9.776 7.431 ( 1.388 11.165 -0.788) 11.279 7.476 ( 0.549 11.341 -1.051) 11.402 7.527 ( 6.507 4.057 -3.037) 8.248 8.004 ( -4.314 9.923 -0.173) 10.822 8.023 ( -5.252 14.378 -0.974) 15.338 9.877 ( 2.510 0.009 6.200) 6.689 10.587 ( 3.480 -0.209 -14.977) 15.377 11.022 ( 0.735 -1.716 4.926) 5.268 11.104 ( 1.048 -1.155 -0.084) 1.562 11.597 ( 5.132 -1.248 9.125) 10.543 12.155 ( 7.405 -1.952 -5.575) 9.472 12.818 ( -1.796 4.295 2.094) 5.104 13.050 ( -1.940 4.481 -4.343) 6.535 13.374 ( -2.492 2.212 3.883) 5.117 13.565 ( -2.536 1.137 1.731) 3.274 13.578 ( -4.422 0.080 5.873) 7.352 14.412 ( 0.614 0.301 -13.058) 13.076 14.750 ( 5.058 -0.200 3.299) 6.042 14.860 ( 0.793 -4.397 -1.145) 4.612 15.834 ( 8.711 -0.931 2.170) 9.025 16.024 ( -3.538 -9.156 -3.333) 10.366 16.521 ( 4.436 -2.924 8.678) 10.175 17.029 ( -6.428 -9.859 -4.668) 12.661 ======================= Grid point 464 (65/132) ======================= q-point: ( 0.10 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( 21.193 36.708 16.096) 45.340 3.644 ( 24.071 41.692 4.196) 48.325 4.046 ( 7.091 12.283 -13.156) 19.345 4.073 ( 21.179 36.683 -4.732) 42.622 5.751 ( 35.644 61.737 1.327) 71.300 5.827 ( 30.840 53.417 0.190) 61.681 7.010 ( 6.096 10.559 3.019) 12.560 7.224 ( 6.199 10.738 -2.138) 12.582 8.456 ( 17.572 30.436 2.811) 35.257 8.713 ( 14.083 24.392 -3.232) 28.351 11.858 ( -4.159 -7.203 2.490) 8.682 12.049 ( -8.716 -15.097 -2.355) 17.591 12.582 ( 1.036 1.795 1.374) 2.487 12.710 ( 1.313 2.274 -1.693) 3.124 13.313 ( 7.036 12.186 1.381) 14.139 13.481 ( 6.825 11.821 -2.866) 13.947 13.676 ( 0.722 1.250 1.421) 2.025 13.771 ( 1.064 1.842 -0.900) 2.310 14.940 ( -9.190 -15.917 4.750) 18.983 15.196 ( -8.243 -14.277 0.099) 16.486 16.391 ( -13.530 -23.435 8.073) 28.239 17.467 ( -10.261 -17.772 -21.303) 29.580 18.744 ( -6.873 -11.904 18.334) 22.914 19.609 ( -12.808 -22.185 -7.097) 26.582 ======================= Grid point 465 (66/132) ======================= q-point: ( 0.15 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.603 ( 27.360 36.924 8.940) 46.818 4.338 ( 15.494 19.511 -9.110) 26.528 4.514 ( 24.102 37.075 3.970) 44.398 4.820 ( 23.699 34.936 -3.584) 42.368 6.836 ( 30.912 39.563 1.377) 50.226 6.941 ( 36.678 45.189 -2.103) 58.239 7.256 ( 8.885 16.993 4.439) 19.682 7.483 ( 8.553 18.369 -1.772) 20.340 9.074 ( 21.513 25.548 1.532) 33.434 9.227 ( 19.068 21.416 -2.054) 28.748 11.730 ( -3.784 -5.199 0.625) 6.460 11.798 ( -6.604 -9.297 -1.071) 11.455 12.622 ( 1.372 2.145 1.445) 2.927 12.765 ( 2.296 2.471 -2.010) 3.926 13.562 ( 8.064 11.118 0.860) 13.761 13.686 ( 1.395 4.039 0.024) 4.273 13.717 ( 4.770 8.270 -1.164) 9.618 13.807 ( 0.378 2.700 -0.960) 2.890 14.642 ( -8.433 -12.477 2.761) 15.311 14.858 ( -10.050 -15.611 -2.256) 18.703 16.105 ( -4.793 -7.792 10.647) 14.038 17.070 ( -14.100 -19.624 -14.358) 28.108 18.503 ( -7.712 -11.303 11.162) 17.659 19.133 ( -16.660 -22.837 -5.674) 28.832 ======================= Grid point 466 (67/132) ======================= q-point: ( 0.20 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1002 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.457 ( 29.664 34.730 4.226) 45.869 4.844 ( 21.218 20.973 -5.402) 30.319 5.312 ( 24.446 36.587 3.632) 44.152 5.565 ( 23.158 33.356 -2.702) 40.696 7.464 ( 6.510 16.183 0.559) 17.452 7.501 ( 13.188 16.039 -0.080) 20.765 8.008 ( 23.595 34.503 1.138) 41.815 8.078 ( 35.173 37.589 -0.294) 51.479 9.692 ( 23.602 20.308 0.909) 31.150 9.788 ( 23.232 17.940 -1.337) 29.383 11.615 ( -4.124 -4.889 -0.079) 6.397 11.625 ( -4.905 -6.196 -0.307) 7.908 12.672 ( 1.668 2.540 1.621) 3.444 12.837 ( 2.738 3.162 -2.411) 4.828 13.691 ( -2.496 2.650 2.007) 4.157 13.791 ( 5.756 7.945 -0.444) 9.821 13.836 ( -0.079 4.492 -0.558) 4.527 13.920 ( 6.149 9.552 -2.710) 11.679 14.422 ( -4.568 -8.264 2.723) 9.827 14.621 ( -2.781 -8.701 -2.112) 9.376 15.994 ( -1.771 -5.153 8.044) 9.716 16.606 ( -16.125 -20.446 -6.958) 26.954 18.252 ( -8.258 -11.921 4.414) 15.159 18.579 ( -20.303 -24.711 -3.529) 32.176 ======================= Grid point 467 (68/132) ======================= q-point: ( 0.25 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.274 ( 27.132 29.340 2.063) 40.015 5.487 ( 28.066 22.857 -3.182) 36.335 6.063 ( 21.618 34.289 2.969) 40.643 6.266 ( 20.383 31.889 -1.948) 37.897 7.724 ( 3.667 18.776 0.807) 19.148 7.790 ( 4.810 15.415 -0.714) 16.163 8.742 ( 23.776 26.608 2.885) 35.800 8.982 ( 31.371 27.596 -2.767) 41.873 10.277 ( 23.732 14.883 1.215) 28.039 10.368 ( 24.941 13.982 -0.933) 28.608 11.483 ( -5.229 -5.743 0.038) 7.767 11.503 ( -2.926 -4.345 -0.417) 5.254 12.729 ( 1.628 3.156 1.892) 4.024 12.921 ( 2.579 4.360 -2.839) 5.807 13.656 ( -4.616 2.667 2.474) 5.878 13.819 ( -3.404 3.342 -1.716) 5.070 13.966 ( 2.615 6.571 0.257) 7.077 14.110 ( 5.379 8.156 -3.528) 10.387 14.335 ( 1.755 -4.260 4.290) 6.295 14.579 ( 4.275 -3.678 -2.111) 6.021 15.925 ( -0.206 -5.285 3.703) 6.457 16.138 ( -14.366 -19.192 -1.520) 24.021 17.953 ( -22.626 -26.268 -0.111) 34.669 17.978 ( -8.945 -13.446 -0.729) 16.166 ======================= Grid point 468 (69/132) ======================= q-point: ( 0.30 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1002 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.969 ( 24.017 22.834 2.504) 33.233 6.218 ( 29.453 21.258 -3.598) 36.501 6.725 ( 16.887 31.748 2.483) 36.045 6.886 ( 15.504 30.124 -1.244) 33.902 7.960 ( 0.691 21.094 0.304) 21.107 7.998 ( 0.541 17.198 -0.491) 17.214 9.313 ( 17.520 16.106 3.997) 24.132 9.698 ( 25.551 17.923 -5.407) 31.676 10.785 ( 20.783 8.993 1.998) 22.733 10.864 ( 17.530 7.118 -0.272) 18.922 11.323 ( -5.731 -6.659 1.478) 8.910 11.474 ( 4.924 -1.081 -1.974) 5.414 12.789 ( 1.131 4.162 2.246) 4.863 13.010 ( 1.734 5.931 -3.296) 7.003 13.590 ( -5.738 2.391 2.908) 6.863 13.776 ( -5.138 3.096 -1.933) 6.302 14.008 ( -4.193 3.462 2.359) 5.927 14.250 ( 3.834 4.101 -4.024) 6.908 14.389 ( 6.559 -0.463 4.297) 7.855 14.660 ( 7.438 -2.356 -2.584) 8.219 15.773 ( -7.076 -15.077 1.029) 16.687 15.888 ( 2.257 -5.322 -1.844) 6.068 17.304 ( -21.755 -25.817 5.073) 34.140 17.677 ( -9.631 -15.143 -3.947) 18.375 ======================= Grid point 469 (70/132) ======================= q-point: ( 0.35 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.548 ( 19.789 16.855 3.433) 26.220 6.870 ( 24.435 14.778 -4.510) 28.911 7.260 ( 10.103 28.508 2.066) 30.316 7.381 ( 8.314 27.323 -0.558) 28.565 8.150 ( -3.247 18.238 -0.135) 18.525 8.162 ( -2.642 22.477 -0.528) 22.638 9.662 ( 10.200 6.820 5.153) 13.308 10.211 ( 18.160 9.121 -9.140) 22.282 11.051 ( 3.144 -0.544 0.177) 3.196 11.067 ( 1.092 -3.036 -0.016) 3.227 11.257 ( 9.811 -0.285 7.520) 12.364 11.689 ( 16.573 1.424 -3.947) 17.096 12.850 ( 0.251 5.728 2.542) 6.272 13.093 ( 0.082 7.479 -3.815) 8.396 13.516 ( -5.475 2.624 3.327) 6.923 13.712 ( -5.542 2.944 -2.024) 6.594 13.886 ( -10.797 -0.323 5.894) 12.305 14.343 ( 3.678 1.897 -5.554) 6.926 14.512 ( 7.229 -0.005 3.186) 7.900 14.750 ( 6.051 -4.280 -3.226) 8.083 15.614 ( 2.557 -9.714 1.694) 10.187 15.909 ( 6.139 -5.163 -7.987) 11.320 16.733 ( -15.770 -21.679 11.867) 29.317 17.351 ( -9.887 -16.293 -5.330) 19.790 ======================= Grid point 470 (71/132) ======================= q-point: ( 0.40 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1002 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.954 ( 11.329 9.519 4.081) 15.350 7.318 ( 14.614 6.348 -4.960) 16.687 7.624 ( 1.403 24.144 1.616) 24.239 7.695 ( -1.187 22.736 0.103) 22.767 8.246 ( -6.796 18.330 0.149) 19.550 8.309 ( -6.361 22.254 -1.544) 23.196 9.819 ( 4.446 0.728 5.941) 7.456 10.490 ( 8.255 1.083 -13.511) 15.870 10.989 ( -0.612 -4.176 4.299) 6.025 11.067 ( 1.252 -2.039 -0.133) 2.396 11.451 ( 9.655 -2.107 8.058) 12.751 11.949 ( 13.019 -3.339 -4.800) 14.272 12.909 ( -1.308 7.610 2.418) 8.091 13.154 ( -2.298 8.259 -4.370) 9.623 13.462 ( -4.185 3.603 3.762) 6.682 13.648 ( -5.271 2.038 0.507) 5.674 13.694 ( -8.786 0.357 5.827) 10.548 14.401 ( 1.383 0.569 -10.387) 10.494 14.629 ( 7.296 -1.681 3.060) 8.089 14.772 ( 2.985 -6.730 -2.169) 7.675 15.641 ( 9.141 -6.367 2.259) 11.367 15.934 ( 2.356 -10.765 -8.542) 13.943 16.411 ( -0.185 -10.317 13.552) 17.033 17.029 ( -8.164 -15.718 -5.095) 18.430 ======================= Grid point 471 (72/132) ======================= q-point: ( 0.45 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.102 ( -0.886 1.535 4.325) 4.674 7.478 ( 1.246 -2.157 -5.003) 5.588 7.770 ( -10.210 17.685 1.337) 20.464 7.787 ( -10.234 17.726 0.456) 20.473 8.279 ( -10.006 17.330 0.223) 20.012 8.369 ( -11.387 19.723 -2.084) 22.869 9.856 ( 1.131 -1.958 6.162) 6.564 10.553 ( 1.740 -3.015 -14.659) 15.067 10.974 ( 1.791 -3.105 5.234) 6.344 11.066 ( 1.463 -2.534 -0.099) 2.927 11.523 ( 3.497 -6.057 8.483) 10.994 12.046 ( 5.086 -8.809 -5.179) 11.414 12.940 ( -4.399 7.619 2.055) 9.034 13.175 ( -4.501 7.796 -4.648) 10.131 13.444 ( -2.638 4.570 4.032) 6.641 13.582 ( -1.234 2.137 9.018) 9.349 13.642 ( -2.829 4.900 -1.616) 5.885 14.412 ( 0.193 -0.335 -13.182) 13.188 14.711 ( 2.389 -4.138 1.908) 5.145 14.738 ( 4.171 -7.224 -0.048) 8.342 15.774 ( 4.466 -7.734 0.760) 8.963 15.790 ( 6.470 -11.206 1.097) 12.986 16.427 ( 4.120 -7.134 5.748) 10.045 16.842 ( 4.752 -8.235 -4.189) 10.389 ======================= Grid point 486 (73/132) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.374 ( 23.111 40.030 4.172) 46.410 4.765 ( 14.050 24.335 -5.661) 28.664 5.288 ( 22.742 39.390 3.827) 45.644 5.533 ( 21.062 36.481 -2.463) 42.197 7.455 ( 13.257 22.961 0.529) 26.519 7.491 ( 9.877 17.108 -0.693) 19.767 7.956 ( 25.941 44.931 1.411) 51.901 7.998 ( 18.958 32.837 0.132) 37.917 9.584 ( 14.773 25.587 0.700) 29.553 9.669 ( 13.332 23.092 -1.341) 26.698 11.626 ( -3.162 -5.476 -0.054) 6.324 11.637 ( -4.126 -7.147 -0.318) 8.259 12.670 ( 1.560 2.702 1.516) 3.469 12.829 ( 2.260 3.915 -2.347) 5.093 13.730 ( 0.949 1.643 1.886) 2.675 13.778 ( 5.829 10.097 0.102) 11.659 13.864 ( 1.753 3.036 -0.630) 3.562 13.916 ( 5.878 10.181 -2.714) 12.065 14.421 ( -5.443 -9.428 2.265) 11.120 14.598 ( -5.593 -9.687 -1.964) 11.356 15.982 ( -2.991 -5.180 8.467) 10.366 16.643 ( -13.296 -23.029 -7.826) 27.719 18.263 ( -7.479 -12.954 5.194) 15.834 18.631 ( -16.017 -27.742 -3.840) 32.263 ======================= Grid point 487 (74/132) ======================= q-point: ( 0.20 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.162 ( 23.548 35.684 1.020) 42.766 5.304 ( 20.290 25.018 -2.582) 32.315 6.056 ( 21.567 37.807 3.253) 43.648 6.252 ( 20.596 35.414 -1.603) 40.998 7.825 ( 7.907 19.831 -0.017) 21.350 7.835 ( 9.192 17.712 -0.111) 19.956 8.668 ( 19.178 31.267 1.740) 36.721 8.795 ( 25.171 33.582 -1.143) 41.984 10.081 ( 17.267 18.773 0.596) 25.513 10.143 ( 17.968 17.916 -0.909) 25.390 11.505 ( -4.284 -6.315 -0.110) 7.632 11.510 ( -3.400 -5.484 -0.196) 6.455 12.730 ( 1.953 3.438 1.819) 4.352 12.920 ( 3.042 5.264 -2.836) 6.709 13.747 ( -1.875 2.830 2.327) 4.116 13.888 ( -0.182 3.282 -1.544) 3.632 13.980 ( 4.111 8.011 0.562) 9.022 14.110 ( 5.126 9.316 -3.051) 11.062 14.280 ( -1.655 -5.748 3.173) 6.771 14.486 ( 0.783 -4.837 -1.830) 5.231 15.887 ( -1.914 -5.524 4.574) 7.422 16.175 ( -14.078 -22.560 -2.427) 26.702 17.988 ( -8.577 -14.625 0.223) 16.956 18.037 ( -19.538 -29.632 -0.919) 35.505 ======================= Grid point 488 (75/132) ======================= q-point: ( 0.25 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.837 ( 19.709 26.916 0.867) 33.372 5.972 ( 25.921 25.643 -2.389) 36.540 6.768 ( 18.140 36.192 2.882) 40.586 6.930 ( 17.416 34.508 -0.943) 38.666 8.141 ( 4.964 19.587 -0.018) 20.206 8.150 ( 4.463 23.689 -0.329) 24.108 9.226 ( 14.284 21.855 2.682) 26.246 9.477 ( 22.332 21.697 -3.298) 31.310 10.540 ( 18.200 11.458 1.308) 21.546 10.622 ( 19.334 11.700 -0.755) 22.612 11.350 ( -5.566 -7.730 0.653) 9.548 11.419 ( -0.905 -4.177 -0.952) 4.379 12.805 ( 2.077 4.648 2.323) 5.596 13.035 ( 3.022 7.213 -3.384) 8.522 13.717 ( -5.122 3.319 2.767) 6.701 13.890 ( -3.406 3.559 -1.783) 5.239 14.089 ( 0.238 5.638 1.013) 5.733 14.226 ( 1.579 -0.462 1.390) 2.154 14.295 ( 5.333 4.099 -0.428) 6.740 14.510 ( 5.913 -3.415 -2.020) 7.121 15.745 ( -10.122 -19.965 0.740) 22.396 15.809 ( -0.193 -6.364 -0.759) 6.412 17.390 ( -20.522 -29.946 3.641) 36.485 17.678 ( -9.275 -16.668 -3.233) 19.347 ======================= Grid point 489 (76/132) ======================= q-point: ( 0.30 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.406 ( 18.303 21.008 1.975) 27.933 6.627 ( 23.184 19.540 -3.423) 30.513 7.384 ( 12.447 34.009 2.613) 36.309 7.518 ( 11.408 33.055 -0.428) 34.971 8.390 ( -0.107 21.928 0.298) 21.930 8.440 ( -0.170 26.608 -1.032) 26.629 9.584 ( 8.482 11.200 3.879) 14.575 9.994 ( 18.449 11.520 -6.389) 22.669 10.911 ( 14.675 3.520 1.455) 15.161 10.963 ( 9.178 3.204 -0.207) 9.723 11.178 ( -3.835 -7.738 3.599) 9.356 11.450 ( 9.699 -1.729 -2.816) 10.246 12.894 ( 1.806 6.491 2.891) 7.331 13.162 ( 1.942 9.381 -3.962) 10.366 13.649 ( -6.241 3.454 3.192) 7.815 13.847 ( -5.687 3.833 -2.194) 7.201 14.068 ( -8.406 2.368 4.391) 9.775 14.265 ( 5.354 -2.006 1.193) 5.840 14.423 ( 4.483 3.320 -1.492) 5.775 14.586 ( 6.964 -5.135 -2.980) 9.151 15.471 ( -0.801 -15.137 1.621) 15.245 15.764 ( 3.032 -7.184 -7.338) 10.708 16.773 ( -17.067 -26.930 10.210) 33.478 17.342 ( -9.447 -18.300 -5.049) 21.204 ======================= Grid point 490 (77/132) ======================= q-point: ( 0.35 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.858 ( 13.141 14.251 2.694) 19.571 7.131 ( 16.880 11.456 -4.000) 20.789 7.854 ( 4.394 30.691 2.307) 31.089 7.955 ( 2.280 29.933 0.068) 30.020 8.570 ( -5.395 23.627 0.461) 24.240 8.663 ( -5.294 27.287 -1.880) 27.860 9.756 ( 4.132 2.770 5.157) 7.165 10.332 ( 12.140 3.123 -10.657) 16.453 10.962 ( -2.273 -6.403 2.684) 7.305 11.026 ( 1.155 -1.940 -0.493) 2.311 11.237 ( 11.812 -2.509 7.071) 13.993 11.664 ( 15.008 -4.061 -3.922) 16.035 12.996 ( 1.076 9.017 3.087) 9.592 13.278 ( -0.595 10.862 -4.578) 11.802 13.584 ( -5.371 4.194 3.572) 7.694 13.779 ( -6.437 3.456 -1.805) 7.526 13.882 ( -12.254 0.092 6.349) 13.801 14.351 ( 5.358 -1.095 -2.570) 6.042 14.507 ( 3.785 -0.591 -0.953) 3.947 14.627 ( 5.215 -7.936 -3.373) 10.078 15.406 ( 7.577 -11.249 1.991) 13.708 15.755 ( 4.696 -11.118 -11.590) 16.733 16.330 ( -6.295 -17.492 15.730) 24.352 17.000 ( -8.552 -18.646 -5.307) 21.189 ======================= Grid point 491 (78/132) ======================= q-point: ( 0.40 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.114 ( 3.926 6.665 3.070) 8.323 7.411 ( 6.691 3.098 -4.219) 8.495 8.129 ( -5.618 26.035 1.763) 26.692 8.170 ( -8.939 24.360 0.832) 25.962 8.669 ( -10.669 23.845 0.259) 26.124 8.789 ( -10.827 25.441 -2.532) 27.764 9.809 ( 2.012 -1.537 5.964) 6.479 10.472 ( 4.466 -2.478 -13.748) 14.666 10.903 ( 1.814 -4.536 5.490) 7.349 11.012 ( 1.051 -3.428 -0.284) 3.597 11.363 ( 7.563 -6.684 7.327) 12.472 11.819 ( 10.202 -9.467 -4.382) 14.592 13.096 ( -2.087 10.907 2.321) 11.345 13.344 ( -4.110 10.378 -5.018) 12.238 13.547 ( -4.214 4.312 4.010) 7.241 13.670 ( -6.682 1.961 7.328) 10.109 13.760 ( -5.027 4.961 -1.001) 7.134 14.398 ( 1.182 -0.870 -10.662) 10.763 14.556 ( 6.290 -6.640 0.700) 9.173 14.620 ( 3.148 -7.254 -0.566) 7.928 15.479 ( 12.630 -10.397 2.542) 16.555 15.647 ( 0.272 -16.625 -2.470) 16.810 16.249 ( 7.274 -6.923 7.619) 12.605 16.712 ( -3.040 -15.454 -4.278) 16.321 ======================= Grid point 507 (79/132) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.818 ( 15.593 27.008 -0.424) 31.189 5.857 ( 19.146 33.161 -1.260) 38.312 6.796 ( 20.938 36.266 3.009) 41.985 6.954 ( 20.121 34.850 -0.777) 40.249 8.196 ( 10.574 18.314 0.324) 21.150 8.237 ( 12.227 21.178 -0.780) 24.467 9.225 ( 13.994 24.239 1.732) 28.042 9.386 ( 14.845 25.712 -1.961) 29.755 10.432 ( 9.490 16.438 0.859) 19.000 10.501 ( 10.408 18.028 -0.830) 20.833 11.360 ( -4.830 -8.366 0.444) 9.671 11.407 ( -2.719 -4.709 -0.667) 5.478 12.810 ( 2.684 4.649 2.347) 5.858 13.045 ( 4.206 7.284 -3.478) 9.102 13.792 ( 0.728 1.261 2.671) 3.042 13.934 ( 0.727 1.259 -0.995) 1.761 14.115 ( 2.934 5.081 0.586) 5.897 14.204 ( -0.947 -1.641 3.748) 4.200 14.278 ( 4.132 7.157 -3.546) 8.993 14.430 ( -0.375 -0.649 -1.488) 1.666 15.732 ( -12.328 -21.353 0.624) 24.664 15.778 ( -3.138 -5.436 -0.415) 6.290 17.417 ( -18.602 -32.220 3.153) 37.337 17.674 ( -9.735 -16.861 -2.940) 19.690 ======================= Grid point 508 (80/132) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.340 ( 15.335 23.835 0.806) 28.354 6.477 ( 19.016 24.477 -2.486) 31.096 7.479 ( 16.944 34.876 2.925) 38.884 7.618 ( 16.548 34.241 -0.258) 38.030 8.547 ( 7.249 20.809 0.913) 22.055 8.646 ( 7.783 25.599 -1.605) 26.804 9.602 ( 6.152 15.894 1.906) 17.149 9.826 ( 14.415 13.167 -3.515) 19.837 10.729 ( 10.901 7.580 1.522) 13.364 10.836 ( 10.926 9.724 -1.071) 14.666 11.178 ( -5.569 -9.342 2.080) 11.073 11.338 ( 0.531 -3.933 -1.732) 4.330 12.916 ( 3.138 6.498 3.073) 7.844 13.205 ( 4.295 9.730 -4.259) 11.457 13.782 ( -4.345 3.131 3.169) 6.223 13.944 ( -1.022 1.337 -0.764) 1.848 14.173 ( 1.619 0.020 1.258) 2.051 14.194 ( -2.381 1.995 4.051) 5.104 14.383 ( 3.984 0.494 -3.968) 5.645 14.457 ( 2.885 0.087 -1.072) 3.079 15.364 ( -6.581 -17.736 1.770) 19.000 15.676 ( -1.332 -7.006 -7.294) 10.201 16.789 ( -17.563 -29.730 9.318) 35.766 17.324 ( -10.147 -18.728 -4.821) 21.839 ======================= Grid point 509 (81/132) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1002 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.796 ( 12.673 18.054 1.450) 22.106 6.982 ( 15.841 15.928 -3.069) 22.673 8.051 ( 10.059 32.594 2.918) 34.236 8.178 ( 9.007 32.804 0.070) 34.018 8.846 ( 1.858 23.249 1.298) 23.360 8.992 ( 0.713 28.340 -2.367) 28.447 9.764 ( 0.098 7.326 3.048) 7.935 10.148 ( 13.026 3.961 -6.964) 15.292 10.922 ( 3.276 -3.116 0.812) 4.594 10.974 ( 1.752 -3.166 0.176) 3.623 11.060 ( 3.415 -1.900 5.176) 6.486 11.391 ( 10.385 -4.439 -3.012) 11.689 13.048 ( 3.290 8.932 3.628) 10.187 13.376 ( 2.660 11.838 -5.148) 13.180 13.725 ( -5.846 4.214 3.613) 8.061 13.918 ( -4.645 3.117 -1.835) 5.887 14.081 ( -9.584 -1.736 5.004) 10.950 14.229 ( 4.215 -0.264 2.234) 4.777 14.442 ( 6.142 -6.601 -3.732) 9.759 14.491 ( 0.471 0.090 -2.071) 2.125 15.180 ( 3.179 -13.925 1.699) 14.384 15.588 ( 0.949 -11.382 -13.745) 17.871 16.279 ( -10.168 -21.291 16.139) 28.586 16.963 ( -9.465 -19.511 -5.345) 22.335 ======================= Grid point 510 (82/132) ======================= q-point: ( 0.35 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.110 ( 6.508 11.081 1.791) 12.975 7.321 ( 9.535 7.615 -3.356) 12.656 8.453 ( 0.579 28.932 2.733) 29.067 8.543 ( -2.920 28.535 0.753) 28.694 9.067 ( -4.720 25.701 0.617) 26.138 9.219 ( -7.198 27.997 -3.043) 29.067 9.784 ( -1.225 0.464 4.864) 5.037 10.346 ( 8.202 -1.217 -11.319) 14.032 10.832 ( -0.250 -6.525 5.215) 8.357 10.974 ( -0.563 -3.437 -1.214) 3.688 11.148 ( 8.735 -6.501 6.271) 12.565 11.530 ( 11.786 -9.191 -3.528) 15.357 13.204 ( 2.688 11.743 3.271) 12.483 13.505 ( -1.760 11.092 -5.578) 12.540 13.681 ( -5.453 5.505 3.382) 8.455 13.832 ( -8.883 2.229 2.331) 9.451 13.908 ( -7.287 2.681 2.208) 8.072 14.305 ( 6.270 -3.524 0.519) 7.211 14.432 ( 1.721 -8.923 -5.805) 10.783 14.497 ( 2.260 -2.652 -1.944) 3.990 15.164 ( 9.582 -13.215 2.445) 16.505 15.455 ( 1.124 -18.138 -7.464) 19.646 16.077 ( 3.306 -8.247 11.413) 14.464 16.630 ( -6.679 -18.088 -4.563) 19.815 ======================= Grid point 511 (83/132) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.224 ( -2.590 4.486 1.918) 5.524 7.444 ( -0.183 0.318 -3.465) 3.484 8.630 ( -13.064 22.633 1.862) 26.199 8.632 ( -13.012 22.531 2.100) 26.103 9.164 ( -14.366 24.883 -0.505) 28.737 9.296 ( -14.329 24.818 -3.409) 28.860 9.768 ( 1.206 -2.088 6.198) 6.650 10.407 ( 2.217 -3.842 -12.927) 13.667 10.809 ( 2.851 -4.943 5.888) 8.199 10.938 ( 2.089 -3.617 -0.328) 4.190 11.192 ( 5.918 -10.251 6.290) 13.404 11.587 ( 7.734 -13.395 -3.688) 15.901 13.318 ( -5.989 10.373 1.833) 12.117 13.537 ( -4.703 8.146 -4.802) 10.562 13.619 ( -2.474 4.285 4.508) 6.694 13.779 ( -5.037 8.724 6.178) 11.817 13.865 ( -3.096 5.362 -1.831) 6.457 14.366 ( 1.604 -2.779 -10.020) 10.521 14.370 ( 5.865 -10.158 1.649) 11.845 14.504 ( 2.919 -5.057 -1.490) 6.026 15.203 ( 9.695 -16.792 3.471) 19.698 15.344 ( 7.702 -13.340 -0.918) 15.431 16.109 ( 4.264 -7.382 4.872) 9.819 16.448 ( 6.016 -10.425 -3.377) 12.501 ======================= Grid point 529 (84/132) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.778 ( 11.494 19.909 0.847) 23.004 6.920 ( 11.414 19.769 -2.578) 22.973 8.131 ( 17.397 30.133 3.173) 34.939 8.268 ( 17.676 30.616 0.074) 35.352 8.944 ( 10.688 18.512 2.078) 21.477 9.139 ( 13.423 23.249 -2.716) 26.983 9.849 ( 4.926 8.532 0.429) 9.862 10.012 ( 3.889 6.736 -3.823) 8.666 10.844 ( 2.374 4.113 1.600) 5.011 10.949 ( -2.785 -4.824 0.061) 5.571 11.037 ( 0.675 1.169 2.683) 3.003 11.270 ( -1.397 -2.420 -2.298) 3.618 13.063 ( 4.803 8.319 3.805) 10.332 13.413 ( 6.268 10.857 -5.505) 13.692 13.829 ( 0.588 1.019 4.005) 4.174 13.943 ( -0.279 -0.483 1.003) 1.148 14.142 ( -1.654 -2.864 -0.113) 3.310 14.252 ( 1.304 2.258 4.223) 4.963 14.317 ( -2.497 -4.324 -4.223) 6.540 14.491 ( 0.387 0.670 -0.227) 0.806 15.071 ( -6.366 -11.026 1.523) 12.822 15.519 ( -5.434 -9.411 -14.939) 18.473 16.260 ( -12.593 -21.811 16.206) 29.949 16.946 ( -10.984 -19.024 -5.338) 22.607 ======================= Grid point 530 (85/132) ======================= q-point: ( 0.30 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.114 ( 7.578 13.745 0.761) 15.714 7.251 ( 8.885 10.995 -2.546) 14.363 8.652 ( 9.469 27.240 3.483) 29.048 8.798 ( 7.988 28.995 0.340) 30.077 9.264 ( 6.205 17.029 3.034) 18.376 9.537 ( 3.534 25.817 -3.573) 26.301 9.911 ( -7.392 8.792 0.346) 11.491 10.161 ( 11.261 -2.037 -6.640) 13.231 10.793 ( -3.636 -7.639 4.914) 9.784 10.901 ( 4.105 -4.376 1.099) 6.100 11.046 ( -2.744 -1.255 1.366) 3.313 11.271 ( 6.891 -7.350 -2.718) 10.436 13.245 ( 5.269 10.886 3.863) 12.696 13.609 ( 2.697 10.552 -6.627) 12.749 13.825 ( -3.931 6.393 3.733) 8.382 13.953 ( 1.488 -0.550 0.559) 1.682 14.026 ( -8.554 -1.626 1.371) 8.814 14.232 ( -0.441 -5.296 0.946) 5.398 14.291 ( 1.846 -2.229 -2.266) 3.676 14.473 ( -0.091 -3.483 0.725) 3.559 14.933 ( 1.812 -10.335 0.945) 10.535 15.290 ( -4.319 -17.917 -12.209) 22.107 15.982 ( -2.038 -8.366 13.767) 16.238 16.584 ( -9.081 -18.128 -4.716) 20.817 ======================= Grid point 531 (86/132) ======================= q-point: ( 0.35 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.297 ( 1.051 7.646 0.724) 7.752 7.432 ( 3.459 3.526 -2.565) 5.566 8.978 ( -1.256 23.307 3.296) 23.572 9.056 ( -8.300 22.242 2.018) 23.826 9.527 ( 5.034 17.014 0.924) 17.767 9.718 ( -10.940 16.441 -4.493) 20.253 9.834 ( -9.023 11.769 3.145) 15.160 10.317 ( 6.236 -0.381 -10.508) 12.225 10.710 ( 2.030 -5.500 6.348) 8.641 10.886 ( -0.295 -5.323 -0.958) 5.416 10.982 ( 4.051 -10.055 5.360) 12.092 11.313 ( 8.405 -12.147 -3.052) 15.083 13.452 ( 4.003 12.824 2.381) 13.644 13.670 ( -4.042 5.216 -3.460) 7.451 13.770 ( -9.850 2.761 1.276) 10.309 13.935 ( -1.173 5.391 -1.234) 5.654 13.978 ( -3.288 7.311 2.801) 8.491 14.188 ( 3.419 -8.041 2.810) 9.178 14.290 ( 2.148 -4.329 -5.470) 7.299 14.432 ( 0.373 -4.500 -0.691) 4.568 14.893 ( 6.520 -13.007 2.007) 14.688 15.094 ( 3.582 -17.221 -2.985) 17.841 15.972 ( 4.797 -2.773 5.354) 7.705 16.304 ( -3.122 -14.148 -3.068) 14.810 ======================= Grid point 550 (87/132) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.331 ( 4.527 7.841 0.019) 9.054 7.413 ( 3.061 5.302 -1.965) 6.430 9.108 ( 10.450 18.100 4.003) 21.280 9.295 ( 11.064 19.163 0.577) 22.135 9.473 ( 3.081 5.337 4.992) 7.930 9.962 ( 5.582 9.669 -7.667) 13.543 10.050 ( 2.569 4.449 -2.203) 5.590 10.204 ( 7.227 12.517 -4.482) 15.133 10.662 ( -2.789 -4.831 7.107) 9.035 10.795 ( -3.308 -5.730 1.989) 6.909 10.964 ( -4.727 -8.187 0.789) 9.486 11.136 ( -2.744 -4.753 -2.815) 6.168 13.475 ( 6.941 12.021 2.619) 14.126 13.750 ( 2.097 3.632 -4.173) 5.916 13.881 ( -1.783 -3.089 -2.089) 4.133 14.013 ( 1.885 3.265 -1.752) 4.157 14.042 ( 0.297 0.514 4.383) 4.423 14.055 ( -0.441 -0.764 -2.151) 2.325 14.323 ( 0.367 0.635 1.639) 1.795 14.344 ( -4.307 -7.460 4.776) 9.850 14.788 ( -2.697 -4.671 -0.747) 5.445 14.943 ( -8.646 -14.975 -5.854) 18.256 15.914 ( 0.379 0.656 6.020) 6.067 16.262 ( -7.950 -13.770 -3.073) 16.195 ======================= Grid point 551 (88/132) ======================= q-point: ( 0.35 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.412 ( -2.238 3.877 -0.385) 4.494 7.464 ( 0.110 -0.190 -1.630) 1.644 9.329 ( -5.619 9.733 3.943) 11.910 9.410 ( -8.141 14.099 3.872) 16.735 9.609 ( 2.832 -4.905 3.569) 6.694 9.901 ( -2.650 4.590 -8.022) 9.615 10.219 ( -9.925 17.190 -3.386) 20.136 10.386 ( -3.317 5.745 -8.056) 10.436 10.620 ( 1.763 -3.056 6.861) 7.715 10.754 ( 5.536 -9.588 6.210) 12.694 10.788 ( 3.125 -5.413 0.812) 6.303 11.093 ( 4.505 -7.803 -3.201) 9.562 13.673 ( -3.662 6.343 0.768) 7.364 13.749 ( -3.133 5.427 -3.290) 7.077 13.823 ( -1.186 2.055 -0.992) 2.572 13.917 ( 3.004 -5.203 -5.870) 8.400 14.087 ( 0.157 -0.272 6.871) 6.878 14.198 ( -5.288 9.159 1.248) 10.649 14.204 ( 2.873 -4.976 3.034) 6.498 14.339 ( 1.830 -3.170 0.903) 3.770 14.713 ( 2.061 -3.570 -1.886) 4.534 14.797 ( 6.662 -11.540 -2.260) 13.515 15.959 ( -0.673 1.170 1.983) 2.399 16.087 ( 4.147 -7.188 -1.156) 8.379 ======================= Grid point 842 (89/132) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.000 0.000 28.072) 28.072 1.209 ( 0.000 0.000 28.072) 28.072 1.688 ( 0.000 0.000 -21.341) 21.341 1.688 ( 0.000 0.000 -21.341) 21.341 2.417 ( -0.000 0.000 56.359) 56.359 3.381 ( 0.000 -0.000 -43.148) 43.148 6.672 ( -0.000 -0.000 4.651) 4.651 6.672 ( 0.000 0.000 4.651) 4.651 6.761 ( 0.000 -0.000 -4.276) 4.276 6.761 ( 0.000 0.000 -4.276) 4.276 12.540 ( -0.000 0.000 1.935) 1.935 12.540 ( 0.000 -0.000 1.935) 1.935 12.580 ( 0.000 -0.000 -2.039) 2.039 12.580 ( 0.000 -0.000 -2.039) 2.039 13.653 ( 0.000 -0.000 1.458) 1.458 13.653 ( 0.000 -0.000 1.458) 1.458 13.681 ( 0.000 0.000 -1.356) 1.356 13.681 ( -0.000 -0.000 -1.356) 1.356 15.249 ( 0.000 0.000 22.426) 22.426 15.710 ( 0.000 -0.000 -24.335) 24.335 19.335 ( 0.000 -0.000 20.001) 20.001 19.720 ( 0.000 0.000 -19.272) 19.272 21.260 ( 0.000 0.000 7.736) 7.736 21.391 ( 0.000 -0.000 -5.663) 5.663 ======================= Grid point 843 (90/132) ======================= q-point: ( 0.05 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 30.092 17.373 21.045) 40.623 1.990 ( 24.150 13.943 -18.033) 33.209 2.009 ( 46.166 26.654 22.520) 57.869 2.372 ( 49.058 28.324 -16.288) 58.943 2.534 ( 17.926 10.349 46.028) 50.468 3.384 ( 2.064 1.192 -39.358) 39.430 6.706 ( 2.877 1.661 4.587) 5.664 6.793 ( 2.770 1.600 -4.214) 5.291 6.959 ( 22.271 12.858 7.394) 26.758 7.132 ( 25.587 14.773 -10.909) 31.495 12.547 ( 0.580 0.335 2.055) 2.161 12.589 ( 0.782 0.451 -2.167) 2.347 12.666 ( 9.268 5.351 0.583) 10.718 12.686 ( 7.816 4.513 -1.411) 9.135 13.164 ( -31.726 -18.317 12.469) 38.698 13.317 ( -25.727 -14.853 -4.671) 30.071 13.657 ( 0.332 0.191 1.497) 1.545 13.686 ( 0.394 0.227 -1.387) 1.460 15.404 ( 9.338 5.391 19.780) 22.528 15.761 ( 0.650 0.375 -14.538) 14.557 18.738 ( -50.065 -28.905 19.668) 61.064 19.105 ( -53.289 -30.767 -17.254) 63.906 20.262 ( -42.806 -24.714 29.763) 57.698 20.656 ( -32.190 -18.585 -12.740) 39.293 ======================= Grid point 844 (91/132) ======================= q-point: ( 0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 38.338 22.134 13.791) 46.367 2.525 ( 14.362 8.292 40.648) 43.900 2.682 ( 34.299 19.803 -13.207) 41.749 3.241 ( 13.473 7.779 -32.658) 36.174 3.683 ( 64.506 37.243 10.575) 75.232 3.894 ( 53.155 30.689 -10.582) 62.284 6.801 ( 5.329 3.076 4.406) 7.568 6.885 ( 5.132 2.963 -4.040) 7.172 7.566 ( 28.975 16.729 8.297) 34.471 7.746 ( 27.127 15.662 -10.076) 32.905 12.457 ( -22.800 -13.164 10.882) 28.488 12.567 ( 1.175 0.678 2.343) 2.708 12.615 ( 1.471 0.849 -2.478) 3.005 12.619 ( -22.124 -12.773 -6.691) 26.408 12.960 ( 10.585 6.111 2.803) 12.540 13.016 ( 9.740 5.624 -2.486) 11.519 13.667 ( 0.483 0.279 1.627) 1.719 13.698 ( 0.628 0.363 -1.492) 1.659 15.529 ( -0.171 -0.099 11.053) 11.055 15.633 ( -11.960 -6.905 2.003) 13.954 17.725 ( -32.743 -18.904 -5.328) 38.182 17.766 ( -52.243 -30.162 -7.291) 60.764 19.677 ( -17.956 -10.367 24.926) 32.422 20.084 ( -20.779 -11.997 -17.153) 29.494 ======================= Grid point 845 (92/132) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( 23.325 13.467 29.744) 40.126 3.310 ( 39.135 22.594 9.778) 46.235 3.505 ( 36.663 21.167 -9.848) 43.465 3.510 ( 14.455 8.345 -27.091) 31.820 5.159 ( 62.753 36.230 5.108) 72.640 5.249 ( 59.949 34.611 -3.810) 69.328 6.945 ( 7.073 4.084 4.127) 9.151 7.023 ( 6.800 3.926 -3.774) 8.712 8.251 ( 30.367 17.532 6.166) 35.603 8.376 ( 27.938 16.130 -6.481) 32.905 12.048 ( -13.293 -7.675 5.794) 16.407 12.154 ( -16.563 -9.563 -5.053) 19.782 12.600 ( 1.719 0.992 2.669) 3.326 12.655 ( 2.010 1.160 -2.847) 3.673 13.223 ( 11.728 6.771 2.904) 13.850 13.285 ( 11.761 6.790 -3.374) 13.993 13.677 ( 0.303 0.175 1.883) 1.915 13.712 ( 0.563 0.325 -1.704) 1.824 15.263 ( -18.430 -10.641 7.347) 22.514 15.354 ( -14.824 -8.559 -1.294) 17.167 16.865 ( -25.460 -14.700 12.530) 31.958 17.201 ( -16.657 -9.617 -21.683) 28.984 19.288 ( -16.680 -9.630 20.141) 27.868 19.626 ( -19.775 -11.417 -14.716) 27.165 ======================= Grid point 846 (93/132) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.584 ( 31.315 18.080 18.534) 40.632 3.945 ( 23.335 13.472 -17.928) 32.364 4.191 ( 37.469 21.633 7.348) 43.885 4.339 ( 35.795 20.666 -7.590) 42.024 6.522 ( 55.534 32.062 3.257) 64.207 6.577 ( 55.377 31.972 -2.216) 63.982 7.119 ( 8.017 4.629 3.757) 9.990 7.190 ( 7.664 4.425 -3.423) 9.488 8.951 ( 30.577 17.654 3.847) 35.516 9.029 ( 28.941 16.709 -3.990) 33.656 11.813 ( -7.931 -4.579 2.078) 9.391 11.856 ( -9.995 -5.771 -2.329) 11.774 12.645 ( 2.097 1.211 2.949) 3.816 12.706 ( 2.348 1.355 -3.198) 4.192 13.488 ( 11.200 6.466 2.170) 13.113 13.540 ( 10.409 6.010 -3.101) 12.413 13.678 ( -0.274 -0.158 2.287) 2.309 13.721 ( 0.090 0.052 -2.036) 2.039 14.862 ( -15.318 -8.844 5.292) 18.463 14.961 ( -16.450 -9.498 -4.583) 19.540 16.488 ( -10.481 -6.051 18.158) 21.821 16.871 ( -13.355 -7.710 -20.833) 25.920 18.902 ( -16.978 -9.802 15.013) 24.692 19.162 ( -20.860 -12.043 -11.616) 26.741 ======================= Grid point 847 (94/132) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.356 ( 35.278 20.368 10.416) 42.046 4.562 ( 30.003 17.322 -10.412) 36.175 5.019 ( 34.562 19.954 5.655) 40.308 5.134 ( 33.293 19.222 -5.930) 38.898 7.306 ( 8.193 4.730 3.284) 10.014 7.368 ( 7.750 4.475 -2.978) 9.432 7.691 ( 46.307 26.735 4.126) 53.630 7.766 ( 47.809 27.602 -3.422) 55.311 9.647 ( 29.982 17.310 2.561) 34.715 9.699 ( 29.340 16.939 -2.642) 33.982 11.658 ( -5.992 -3.459 0.398) 6.930 11.669 ( -6.786 -3.918 -0.699) 7.867 12.695 ( 2.207 1.274 3.177) 4.073 12.761 ( 2.437 1.407 -3.528) 4.513 13.662 ( -1.182 -0.683 2.790) 3.106 13.713 ( -0.788 -0.455 -2.437) 2.601 13.725 ( 9.140 5.277 1.161) 10.617 13.762 ( 8.994 5.193 -2.624) 10.712 14.597 ( -7.399 -4.272 4.516) 9.664 14.682 ( -7.294 -4.211 -4.152) 9.390 16.293 ( -7.456 -4.305 13.643) 16.132 16.561 ( -13.900 -8.025 -13.411) 20.916 18.510 ( -17.207 -9.934 8.300) 21.532 18.664 ( -22.582 -13.038 -7.322) 27.084 ======================= Grid point 848 (95/132) ======================= q-point: ( 0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.169 ( 35.023 20.220 6.414) 40.946 5.297 ( 33.552 19.371 -6.455) 39.276 5.769 ( 30.628 17.683 4.338) 35.632 5.857 ( 29.581 17.079 -4.594) 34.465 7.490 ( 7.672 4.429 2.704) 9.262 7.540 ( 7.147 4.126 -2.436) 8.605 8.639 ( 36.299 20.957 5.769) 42.310 8.753 ( 38.122 22.010 -5.667) 44.383 10.313 ( 27.726 16.008 2.489) 32.112 10.359 ( 27.670 15.975 -2.113) 32.021 11.526 ( -5.581 -3.222 0.274) 6.450 11.535 ( -4.838 -2.793 -0.567) 5.615 12.743 ( 2.014 1.163 3.380) 4.102 12.815 ( 2.243 1.295 -3.870) 4.657 13.623 ( -2.194 -1.267 3.295) 4.156 13.683 ( -1.861 -1.074 -2.803) 3.532 13.895 ( 5.627 3.249 1.773) 6.735 13.950 ( 7.196 4.154 -3.776) 9.127 14.523 ( 0.493 0.285 5.385) 5.415 14.618 ( 1.067 0.616 -4.328) 4.500 16.128 ( -7.002 -4.042 6.364) 10.289 16.239 ( -13.712 -7.917 -4.864) 16.563 18.117 ( -17.005 -9.818 0.587) 19.645 18.134 ( -23.350 -13.481 -1.144) 26.987 ======================= Grid point 849 (96/132) ======================= q-point: ( 0.35 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.939 ( 31.690 18.296 6.502) 37.166 6.068 ( 32.814 18.945 -6.544) 38.452 6.414 ( 25.469 14.705 3.233) 29.586 6.481 ( 24.551 14.175 -3.441) 28.557 7.653 ( 6.502 3.754 2.040) 7.780 7.692 ( 5.938 3.429 -1.829) 7.097 9.349 ( 25.475 14.708 7.690) 30.404 9.509 ( 27.728 16.009 -8.493) 33.125 10.883 ( 20.380 11.766 2.118) 23.628 10.911 ( 18.068 10.431 -0.821) 20.879 11.417 ( -2.734 -1.578 2.963) 4.330 11.481 ( 2.101 1.213 -3.414) 4.189 12.785 ( 1.567 0.905 3.565) 3.998 12.862 ( 1.777 1.026 -4.224) 4.696 13.563 ( -2.903 -1.676 3.708) 4.999 13.630 ( -2.695 -1.556 -3.047) 4.356 13.979 ( 1.446 0.835 4.768) 5.051 14.087 ( 4.609 2.661 -6.223) 8.188 14.585 ( 4.208 2.429 6.044) 7.755 14.692 ( 4.521 2.610 -4.901) 7.160 15.963 ( -9.416 -5.436 1.160) 10.935 15.985 ( -5.031 -2.905 -0.971) 5.890 17.612 ( -21.713 -12.536 6.259) 25.841 17.734 ( -16.296 -9.409 -6.042) 19.763 ======================= Grid point 850 (97/132) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.600 ( 25.395 14.662 8.068) 30.414 6.762 ( 26.857 15.506 -8.198) 32.078 6.925 ( 18.749 10.825 2.246) 21.766 6.970 ( 17.886 10.326 -2.383) 20.790 7.783 ( 4.712 2.720 1.369) 5.610 7.809 ( 4.202 2.426 -1.234) 5.006 9.805 ( 14.319 8.267 9.837) 19.239 10.018 ( 16.515 9.535 -11.902) 22.479 11.101 ( 1.310 0.756 0.724) 1.677 11.115 ( 0.426 0.246 -0.620) 0.792 11.529 ( 11.930 6.888 9.656) 16.823 11.700 ( 14.061 8.118 -7.794) 18.010 12.814 ( 0.993 0.573 3.701) 3.875 12.895 ( 1.132 0.654 -4.533) 4.718 13.496 ( -2.835 -1.637 3.968) 5.144 13.565 ( -2.767 -1.598 -3.133) 4.475 13.951 ( -3.679 -2.124 9.912) 10.784 14.151 ( 0.823 0.475 -10.319) 10.362 14.693 ( 4.855 2.803 5.294) 7.711 14.792 ( 3.710 2.142 -4.902) 6.510 15.837 ( -1.387 -0.801 3.615) 3.953 15.927 ( 0.305 0.176 -5.741) 5.752 17.159 ( -17.370 -10.029 12.189) 23.470 17.373 ( -15.009 -8.666 -9.721) 19.871 ======================= Grid point 851 (98/132) ======================= q-point: ( 0.45 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.069 ( 14.642 8.454 9.493) 19.390 7.260 ( 15.674 9.049 -9.777) 20.570 7.261 ( 10.286 5.939 1.291) 11.947 7.287 ( 9.418 5.438 -1.332) 10.957 7.866 ( 2.434 1.405 0.822) 2.928 7.882 ( 2.112 1.219 -0.787) 2.562 10.020 ( 5.060 2.921 11.171) 12.606 10.268 ( 5.769 3.331 -14.327) 15.800 11.095 ( -0.411 -0.237 1.326) 1.408 11.109 ( 0.209 0.121 -0.317) 0.398 11.774 ( 7.731 4.464 11.250) 14.362 11.976 ( 8.635 4.986 -9.312) 13.643 12.831 ( 0.445 0.257 3.761) 3.796 12.914 ( 0.496 0.286 -4.718) 4.753 13.441 ( -1.763 -1.018 4.068) 4.549 13.511 ( -1.778 -1.027 -3.104) 3.721 13.846 ( -4.373 -2.525 14.172) 15.045 14.135 ( -1.558 -0.899 -15.127) 15.233 14.794 ( 3.618 2.089 3.323) 5.338 14.854 ( 1.623 0.937 -2.970) 3.512 15.881 ( 4.351 2.512 4.224) 6.564 15.980 ( 3.045 1.758 -6.151) 7.085 16.839 ( -9.784 -5.649 12.896) 17.145 17.059 ( -11.754 -6.786 -9.762) 16.719 ======================= Grid point 852 (99/132) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 283 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.241 ( 0.000 0.000 10.092) 10.092 7.383 ( 0.000 0.000 0.582) 0.582 7.394 ( 0.000 0.000 -0.564) 0.564 7.445 ( -0.000 -0.000 -10.466) 10.466 7.893 ( 0.000 0.000 0.596) 0.596 7.906 ( 0.000 0.000 -0.620) 0.620 10.071 ( -0.000 -0.000 11.390) 11.390 10.325 ( 0.001 0.000 -14.666) 14.666 11.095 ( 0.002 0.001 1.640) 1.640 11.114 ( 0.000 0.000 -0.525) 0.525 11.863 ( 0.000 0.000 11.809) 11.809 12.075 ( 0.000 0.000 -9.894) 9.894 12.836 ( 0.000 0.000 3.770) 3.770 12.919 ( 0.000 0.000 -4.771) 4.771 13.420 ( 0.000 0.000 4.080) 4.080 13.490 ( 0.000 0.000 -3.071) 3.071 13.791 ( 0.000 0.000 15.560) 15.560 14.112 ( 0.000 0.000 -17.095) 17.095 14.841 ( 0.000 0.000 1.752) 1.752 14.869 ( 0.000 0.000 -1.206) 1.206 15.967 ( 0.000 0.000 2.128) 2.128 16.004 ( -0.000 -0.000 -1.528) 1.528 16.734 ( -0.001 -0.001 8.923) 8.923 16.899 ( 0.002 0.001 -7.796) 7.796 ======================= Grid point 864 (100/132) ======================= q-point: ( 0.05 0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 21.808 37.773 15.118) 46.162 2.416 ( 10.420 18.049 27.134) 34.214 2.505 ( 16.685 28.899 0.593) 33.375 3.121 ( 15.806 27.376 -27.139) 41.663 3.290 ( 35.736 61.896 13.537) 72.742 3.605 ( 20.733 35.910 -19.094) 45.651 6.774 ( 2.954 5.116 4.483) 7.416 6.859 ( 2.871 4.972 -4.108) 7.060 7.388 ( 16.021 27.749 8.481) 33.145 7.576 ( 15.429 26.724 -10.955) 32.745 12.561 ( 0.592 1.025 2.136) 2.442 12.601 ( -13.835 -23.963 10.629) 29.641 12.603 ( 0.630 1.091 -2.128) 2.473 12.738 ( -7.813 -13.533 -5.200) 16.469 12.901 ( 4.676 8.098 3.702) 10.057 12.980 ( -0.443 -0.767 -3.323) 3.439 13.666 ( 0.398 0.690 1.565) 1.756 13.696 ( 0.453 0.785 -1.433) 1.696 15.519 ( 1.909 3.306 14.050) 14.559 15.696 ( -5.031 -8.714 -1.764) 10.215 17.944 ( -22.565 -39.084 2.344) 45.191 18.108 ( -33.833 -58.600 -11.696) 68.669 19.792 ( -11.449 -19.831 26.439) 34.976 20.215 ( -12.755 -22.093 -17.377) 30.866 ======================= Grid point 865 (101/132) ======================= q-point: ( 0.10 0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 15.352 16.993 33.287) 40.404 3.005 ( 29.068 35.045 10.013) 46.619 3.228 ( 26.820 33.300 -9.925) 43.895 3.409 ( 9.034 10.911 -29.338) 32.579 4.634 ( 48.711 55.342 5.896) 73.961 4.741 ( 46.039 51.109 -4.676) 68.946 6.904 ( 4.855 7.247 4.313) 9.731 6.985 ( 4.666 7.165 -3.924) 9.408 7.994 ( 22.862 25.100 7.017) 34.669 8.139 ( 20.960 22.847 -7.658) 31.936 12.166 ( -12.274 -14.368 7.629) 20.379 12.298 ( -14.685 -17.250 -5.986) 23.432 12.587 ( 1.112 1.318 2.348) 2.913 12.635 ( 1.508 1.268 -2.478) 3.166 13.130 ( 8.785 10.364 2.841) 13.880 13.190 ( 9.167 10.774 -3.163) 14.496 13.682 ( 0.242 1.192 1.743) 2.125 13.715 ( 0.425 1.303 -1.561) 2.077 15.407 ( -13.189 -15.481 6.960) 21.495 15.453 ( -7.583 -9.130 2.653) 12.161 17.108 ( -26.496 -30.794 6.242) 41.101 17.347 ( -15.252 -17.868 -18.536) 29.924 19.422 ( -12.651 -14.702 21.793) 29.174 19.785 ( -14.946 -17.317 -15.700) 27.744 ======================= Grid point 866 (102/132) ======================= q-point: ( 0.15 0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( 24.077 22.379 22.275) 39.708 3.725 ( 19.108 15.974 -18.427) 30.981 3.896 ( 28.402 32.843 5.093) 43.718 4.041 ( 29.220 31.723 -7.888) 43.844 5.989 ( 49.174 45.415 2.898) 67.000 6.038 ( 48.803 43.148 -1.931) 65.171 7.080 ( 5.737 9.700 4.130) 12.002 7.157 ( 5.428 9.811 -3.679) 11.801 8.652 ( 26.113 22.253 4.586) 34.614 8.746 ( 24.478 20.495 -4.773) 32.280 11.889 ( -7.836 -7.784 3.198) 11.499 11.953 ( -9.950 -9.972 -3.248) 14.456 12.626 ( 1.661 1.522 2.647) 3.476 12.680 ( 2.107 1.436 -2.865) 3.836 13.388 ( 9.495 9.516 2.634) 13.698 13.448 ( 8.998 9.263 -3.442) 13.365 13.695 ( -0.460 1.656 2.069) 2.690 13.733 ( -0.134 1.799 -1.811) 2.556 15.004 ( -14.327 -14.705 6.197) 21.445 15.110 ( -14.812 -15.264 -4.334) 21.706 16.592 ( -11.721 -12.084 17.900) 24.573 16.988 ( -11.402 -11.646 -22.472) 27.760 19.052 ( -13.981 -13.813 17.248) 26.149 19.346 ( -16.865 -16.482 -12.955) 26.906 ======================= Grid point 867 (103/132) ======================= q-point: ( 0.20 0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.016 ( 30.105 25.142 12.904) 41.291 4.271 ( 24.780 19.479 -12.842) 34.035 4.725 ( 29.336 31.180 6.061) 43.238 4.846 ( 28.577 29.731 -6.212) 41.703 7.149 ( 35.733 24.623 2.121) 43.447 7.182 ( 28.792 19.733 -1.090) 34.922 7.354 ( 22.448 27.436 2.576) 35.543 7.405 ( 14.133 22.506 -2.444) 26.688 9.326 ( 27.827 19.646 2.780) 34.176 9.383 ( 26.999 18.565 -2.983) 32.902 11.716 ( -5.583 -5.026 0.860) 7.561 11.736 ( -6.665 -6.097 -1.165) 9.108 12.674 ( 1.989 1.740 2.931) 3.947 12.735 ( 2.386 1.702 -3.256) 4.381 13.636 ( 8.677 8.120 1.591) 11.989 13.674 ( 5.427 5.743 -1.353) 8.016 13.702 ( 0.987 4.205 1.027) 4.440 13.743 ( -1.099 2.262 -2.126) 3.294 14.671 ( -9.205 -9.855 4.375) 14.177 14.756 ( -9.513 -10.524 -4.137) 14.777 16.356 ( -6.646 -7.327 16.181) 18.965 16.683 ( -11.522 -11.242 -17.036) 23.438 18.668 ( -14.814 -13.728 11.414) 23.199 18.872 ( -18.991 -17.121 -9.384) 27.237 ======================= Grid point 868 (104/132) ======================= q-point: ( 0.25 0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.810 ( 32.349 24.965 6.971) 41.453 4.950 ( 29.906 21.572 -7.208) 37.572 5.507 ( 26.803 28.666 4.853) 39.543 5.603 ( 26.044 27.646 -4.880) 38.293 7.459 ( 5.580 11.032 2.539) 12.621 7.507 ( 5.931 10.090 -2.272) 11.923 8.258 ( 35.674 29.128 4.460) 46.271 8.343 ( 38.265 29.511 -4.056) 48.493 9.991 ( 28.047 16.933 2.195) 32.836 10.034 ( 28.074 16.477 -2.161) 32.624 11.581 ( -5.072 -4.303 0.085) 6.652 11.585 ( -5.091 -4.444 -0.347) 6.767 12.727 ( 1.927 2.050 3.204) 4.264 12.794 ( 2.265 2.122 -3.645) 4.787 13.669 ( -2.916 1.435 3.045) 4.453 13.725 ( -2.434 1.670 -2.619) 3.946 13.845 ( 5.911 6.639 1.236) 8.975 13.887 ( 6.563 7.123 -2.995) 10.138 14.510 ( -1.376 -4.301 4.772) 6.570 14.597 ( -0.735 -4.197 -4.075) 5.896 16.181 ( -5.765 -7.102 9.764) 13.379 16.362 ( -12.143 -11.907 -8.587) 19.051 18.273 ( -14.992 -13.838 4.071) 20.804 18.355 ( -20.577 -18.017 -4.149) 27.663 ======================= Grid point 869 (105/132) ======================= q-point: ( 0.30 0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.594 ( 31.054 22.169 5.393) 38.534 5.704 ( 32.030 21.267 -5.642) 38.860 6.206 ( 22.636 26.070 3.811) 34.735 6.281 ( 21.887 25.377 -3.751) 33.721 7.652 ( 3.440 12.134 2.026) 12.774 7.691 ( 3.243 11.214 -1.862) 11.821 9.055 ( 28.060 20.176 6.471) 35.161 9.186 ( 30.419 20.980 -6.785) 37.570 10.607 ( 25.281 13.207 2.453) 28.628 10.648 ( 24.968 12.744 -1.707) 28.084 11.453 ( -4.536 -4.093 1.038) 6.198 11.478 ( -2.348 -2.864 -1.397) 3.958 12.778 ( 1.409 2.517 3.487) 4.525 12.853 ( 1.674 2.725 -4.048) 5.159 13.620 ( -4.054 0.959 3.535) 5.464 13.684 ( -3.792 1.173 -2.984) 4.966 13.973 ( 2.367 4.565 2.846) 5.878 14.047 ( 4.625 5.514 -4.662) 8.574 14.518 ( 4.312 -0.834 5.751) 7.237 14.619 ( 4.942 -0.626 -4.529) 6.732 16.017 ( -4.720 -7.197 2.175) 8.877 16.049 ( -10.047 -11.148 -1.114) 15.048 17.821 ( -20.211 -17.923 2.847) 27.163 17.882 ( -14.454 -13.819 -3.264) 20.262 ======================= Grid point 870 (106/132) ======================= q-point: ( 0.35 0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.301 ( 27.403 17.866 6.561) 33.364 6.434 ( 29.275 17.568 -6.833) 34.819 6.792 ( 16.741 23.006 2.916) 28.602 6.848 ( 15.981 22.579 -2.760) 27.800 7.815 ( 1.071 12.685 1.251) 12.792 7.840 ( 0.812 11.602 -1.213) 11.693 9.616 ( 18.666 11.725 8.644) 23.677 9.800 ( 21.244 12.831 -10.026) 26.767 11.043 ( 8.867 3.297 0.569) 9.477 11.049 ( 10.882 4.103 0.121) 11.630 11.404 ( 5.321 0.500 6.637) 8.522 11.529 ( 10.959 3.284 -6.007) 12.922 12.823 ( 0.487 3.166 3.747) 4.930 12.904 ( 0.617 3.468 -4.434) 5.663 13.554 ( -4.409 0.716 3.875) 5.913 13.623 ( -4.316 0.849 -3.158) 5.415 14.004 ( -2.756 1.548 6.957) 7.641 14.147 ( 1.613 3.225 -7.587) 8.400 14.610 ( 6.228 -0.031 5.700) 8.443 14.716 ( 5.970 -0.440 -5.070) 7.845 15.833 ( -3.186 -7.578 2.818) 8.690 15.900 ( -0.598 -5.593 -4.073) 6.944 17.325 ( -17.128 -16.158 9.881) 25.536 17.506 ( -13.339 -13.509 -8.436) 20.775 ======================= Grid point 871 (107/132) ======================= q-point: ( 0.40 0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.863 ( 19.931 11.605 7.891) 24.376 7.020 ( 21.466 10.733 -8.013) 25.302 7.225 ( 9.040 19.034 2.019) 21.168 7.265 ( 8.220 18.665 -1.905) 20.483 7.937 ( -1.721 12.831 0.323) 12.949 7.946 ( -1.829 11.419 -0.533) 11.577 9.932 ( 9.199 4.427 10.575) 14.698 10.165 ( 10.911 5.088 -13.262) 17.911 11.092 ( -0.276 -1.799 0.603) 1.918 11.097 ( 0.498 -1.321 0.010) 1.411 11.632 ( 12.650 2.956 10.396) 16.639 11.817 ( 14.065 3.236 -8.474) 16.736 12.857 ( -0.698 3.904 3.865) 5.538 12.941 ( -0.743 4.127 -4.703) 6.301 13.491 ( -3.785 1.181 4.040) 5.661 13.561 ( -3.806 1.191 -3.138) 5.075 13.918 ( -6.261 -1.380 12.082) 13.678 14.160 ( -1.822 0.368 -12.519) 12.656 14.718 ( 6.131 -0.315 4.144) 7.407 14.797 ( 4.490 -1.721 -4.024) 6.270 15.797 ( 4.684 -3.282 4.115) 7.046 15.900 ( 5.025 -3.057 -6.701) 8.917 16.931 ( -11.407 -12.678 13.510) 21.757 17.162 ( -11.275 -12.518 -10.205) 19.697 ======================= Grid point 872 (108/132) ======================= q-point: ( 0.45 0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.183 ( 7.850 3.381 8.626) 12.144 7.348 ( 8.317 2.473 -7.669) 11.580 7.468 ( -0.067 13.699 0.521) 13.709 7.486 ( -1.109 12.706 -1.243) 12.815 8.002 ( -4.541 10.711 -0.012) 11.634 8.007 ( -4.942 12.351 -0.596) 13.317 10.048 ( 2.711 -0.006 11.281) 11.602 10.298 ( 2.996 -0.107 -14.503) 14.810 11.080 ( 0.875 -1.428 1.673) 2.367 11.099 ( 0.984 -1.239 -0.518) 1.665 11.803 ( 5.926 -1.537 11.370) 12.913 12.008 ( 6.685 -1.799 -9.485) 11.742 12.875 ( -1.921 4.307 3.799) 6.055 12.959 ( -1.982 4.344 -4.787) 6.761 13.454 ( -2.434 2.279 4.079) 5.268 13.523 ( -2.446 2.265 -3.067) 4.530 13.813 ( -3.245 -0.873 14.987) 15.360 14.122 ( -1.533 -0.443 -16.403) 16.481 14.799 ( 3.925 -1.576 2.018) 4.687 14.833 ( 2.443 -3.028 -1.583) 4.200 15.888 ( 7.180 -2.026 3.275) 8.147 15.955 ( 3.582 -4.517 -3.629) 6.812 16.713 ( -1.851 -6.865 10.504) 12.684 16.900 ( -4.992 -8.887 -8.534) 13.294 ======================= Grid point 885 (109/132) ======================= q-point: ( 0.10 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( 15.717 27.222 23.453) 39.219 3.634 ( 12.966 22.457 -16.258) 30.606 3.825 ( 20.941 36.271 1.759) 41.919 3.950 ( 22.172 38.403 -7.511) 44.976 5.785 ( 33.959 58.819 2.025) 67.949 5.819 ( 32.052 55.516 -1.196) 64.115 7.084 ( 6.254 10.833 4.357) 13.246 7.165 ( 6.280 10.878 -3.825) 13.130 8.532 ( 16.509 28.594 4.830) 33.369 8.630 ( 15.192 26.313 -5.074) 30.805 11.919 ( -5.965 -10.332 3.645) 12.475 11.990 ( -7.615 -13.190 -3.571) 15.644 12.619 ( 1.069 1.851 2.368) 3.190 12.668 ( 1.171 2.028 -2.570) 3.477 13.353 ( 6.832 11.833 2.787) 13.945 13.416 ( 6.712 11.625 -3.593) 13.896 13.710 ( 0.888 1.538 1.955) 2.641 13.746 ( 1.012 1.753 -1.670) 2.624 15.055 ( -10.780 -18.672 6.543) 22.532 15.162 ( -10.831 -18.759 -3.957) 22.020 16.636 ( -9.755 -16.897 17.273) 26.058 17.029 ( -8.519 -14.755 -22.768) 28.437 19.105 ( -9.892 -17.133 18.022) 26.762 19.410 ( -11.763 -20.374 -13.417) 27.083 ======================= Grid point 886 (110/132) ======================= q-point: ( 0.15 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.832 ( 22.907 30.187 14.086) 40.428 4.110 ( 18.135 23.031 -13.982) 32.477 4.610 ( 24.685 37.959 5.866) 45.658 4.726 ( 24.215 36.508 -5.827) 44.194 6.867 ( 31.862 39.843 1.755) 51.046 6.902 ( 33.674 41.208 -1.902) 53.251 7.350 ( 9.950 19.420 4.860) 22.356 7.432 ( 9.343 19.246 -3.538) 21.684 9.116 ( 20.759 24.162 2.806) 31.978 9.175 ( 19.820 22.568 -3.128) 30.198 11.748 ( -4.697 -6.499 1.156) 8.101 11.773 ( -5.747 -8.036 -1.435) 9.983 12.662 ( 1.607 2.135 2.577) 3.712 12.716 ( 1.947 2.250 -2.915) 4.166 13.590 ( 7.425 10.542 2.120) 13.067 13.642 ( 6.674 9.888 -3.114) 12.329 13.739 ( 0.092 2.823 2.159) 3.555 13.780 ( 0.199 2.747 -1.871) 3.329 14.712 ( -9.197 -13.854 4.321) 17.181 14.796 ( -9.916 -15.174 -4.052) 18.574 16.381 ( -6.230 -9.593 17.351) 20.782 16.738 ( -9.421 -13.656 -18.937) 25.177 18.747 ( -12.022 -16.839 13.073) 24.474 18.977 ( -14.993 -20.674 -10.413) 27.579 ======================= Grid point 887 (111/132) ======================= q-point: ( 0.20 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1002 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.569 ( 27.089 30.139 7.071) 41.136 4.714 ( 23.951 24.910 -7.635) 35.390 5.398 ( 23.873 35.994 5.002) 43.480 5.493 ( 23.457 34.760 -4.588) 42.185 7.479 ( 8.620 15.754 0.904) 17.980 7.495 ( 11.001 15.604 -0.627) 19.102 8.036 ( 27.005 35.618 1.666) 44.729 8.064 ( 31.335 36.704 -1.125) 48.274 9.718 ( 23.684 19.580 1.724) 30.778 9.755 ( 23.554 18.655 -1.988) 30.113 11.614 ( -4.363 -5.251 0.079) 6.827 11.618 ( -4.633 -5.732 -0.323) 7.377 12.716 ( 1.975 2.625 2.926) 4.399 12.779 ( 2.369 2.851 -3.391) 5.024 13.738 ( -1.835 3.077 2.592) 4.422 13.778 ( 0.885 4.565 -1.301) 4.828 13.829 ( 3.811 7.735 0.455) 8.635 13.863 ( 5.807 9.137 -2.741) 11.168 14.489 ( -3.583 -8.158 3.994) 9.764 14.564 ( -2.967 -8.342 -3.636) 9.572 16.194 ( -5.362 -9.037 12.005) 15.955 16.425 ( -10.640 -14.671 -11.360) 21.389 18.361 ( -13.120 -17.041 6.524) 22.475 18.485 ( -17.534 -21.735 -6.011) 28.565 ======================= Grid point 888 (112/132) ======================= q-point: ( 0.25 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.331 ( 27.564 27.067 3.744) 38.813 5.411 ( 27.957 24.618 -4.379) 37.508 6.135 ( 21.048 33.991 4.177) 40.198 6.212 ( 20.634 33.103 -3.606) 39.174 7.745 ( 4.013 17.538 1.330) 18.041 7.771 ( 4.430 16.277 -1.270) 16.917 8.817 ( 25.702 26.638 4.682) 37.311 8.909 ( 28.558 26.999 -4.614) 39.571 10.308 ( 24.605 14.749 1.841) 28.746 10.342 ( 25.042 14.369 -1.657) 28.920 11.486 ( -4.575 -5.303 0.267) 7.008 11.494 ( -3.697 -4.767 -0.506) 6.054 12.780 ( 1.920 3.471 3.385) 5.215 12.853 ( 2.261 3.918 -3.927) 5.990 13.714 ( -4.212 2.951 3.327) 6.125 13.775 ( -3.737 3.175 -2.826) 5.660 13.984 ( 3.351 7.203 1.809) 8.147 14.037 ( 4.358 7.832 -3.580) 9.651 14.429 ( 3.025 -3.841 5.117) 7.077 14.519 ( 3.847 -3.644 -4.066) 6.679 16.011 ( -4.834 -9.950 4.708) 12.022 16.091 ( -10.263 -15.280 -3.384) 18.715 17.953 ( -18.432 -22.267 0.235) 28.907 17.963 ( -13.160 -17.324 -0.760) 21.769 ======================= Grid point 889 (113/132) ======================= q-point: ( 0.30 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1002 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.037 ( 25.853 22.114 4.454) 34.311 6.131 ( 27.898 21.509 -5.083) 35.592 6.785 ( 16.282 31.710 3.479) 35.815 6.847 ( 15.800 31.128 -2.768) 35.018 7.970 ( 0.605 19.626 0.681) 19.647 7.985 ( 0.546 18.175 -0.789) 18.200 9.420 ( 19.380 16.286 6.969) 26.257 9.566 ( 22.295 16.905 -7.780) 29.041 10.826 ( 20.511 8.548 1.921) 22.304 10.853 ( 18.983 7.690 -0.918) 20.502 11.365 ( -2.401 -4.753 2.776) 6.005 11.423 ( 1.805 -2.567 -3.079) 4.396 12.849 ( 1.300 4.743 3.902) 6.277 12.932 ( 1.484 5.388 -4.463) 7.152 13.657 ( -5.429 2.637 3.777) 7.120 13.726 ( -5.230 2.850 -3.204) 6.763 14.071 ( -0.887 5.115 4.158) 6.652 14.161 ( 1.960 5.716 -4.941) 7.806 14.486 ( 6.400 -2.476 5.525) 8.810 14.588 ( 6.708 -2.667 -4.772) 8.653 15.802 ( -5.528 -13.494 1.939) 14.711 15.845 ( -2.248 -10.064 -2.413) 10.591 17.430 ( -16.675 -21.209 7.465) 27.992 17.571 ( -12.265 -17.352 -6.800) 22.311 ======================= Grid point 890 (114/132) ======================= q-point: ( 0.35 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.640 ( 21.410 16.056 5.844) 27.392 6.761 ( 23.136 15.272 -6.419) 28.456 7.309 ( 9.377 28.601 2.798) 30.229 7.357 ( 8.729 28.147 -1.965) 29.535 8.148 ( -3.164 19.230 -0.009) 19.489 8.152 ( -2.961 20.766 -0.392) 20.980 9.804 ( 11.810 7.090 9.309) 16.625 10.006 ( 14.454 7.768 -11.302) 19.925 11.057 ( 2.908 -1.166 0.373) 3.155 11.064 ( 2.379 -1.911 -0.307) 3.067 11.423 ( 12.535 0.547 8.946) 15.410 11.580 ( 14.965 1.119 -7.170) 16.632 12.917 ( 0.067 6.348 4.261) 7.646 13.006 ( -0.072 6.947 -4.866) 8.482 13.589 ( -5.247 2.772 4.009) 7.162 13.661 ( -5.295 2.838 -3.268) 6.839 14.033 ( -7.081 1.173 8.930) 11.457 14.206 ( -1.753 2.500 -8.504) 9.035 14.583 ( 7.531 -2.576 4.253) 9.024 14.671 ( 6.499 -4.065 -4.669) 8.975 15.665 ( 3.062 -9.291 3.790) 10.491 15.763 ( 3.861 -8.186 -6.515) 11.151 16.980 ( -12.236 -18.288 12.861) 25.487 17.202 ( -10.607 -16.841 -9.936) 22.245 ======================= Grid point 891 (115/132) ======================= q-point: ( 0.40 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1002 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.061 ( 12.619 8.384 6.730) 16.578 7.198 ( 13.845 7.215 -7.115) 17.157 7.659 ( 0.424 24.193 1.871) 24.269 7.688 ( -0.603 23.568 -0.959) 23.595 8.253 ( -6.818 19.114 0.753) 20.307 8.276 ( -6.681 20.658 -1.619) 21.771 9.982 ( 5.154 0.753 10.798) 11.988 10.221 ( 6.250 0.745 -13.754) 15.126 11.042 ( 0.708 -3.011 1.588) 3.477 11.061 ( 1.163 -2.387 -0.514) 2.705 11.636 ( 10.781 -2.615 10.250) 15.104 11.819 ( 11.965 -3.058 -8.438) 14.957 12.973 ( -1.899 7.747 4.103) 8.969 13.061 ( -2.303 7.908 -4.941) 9.605 13.541 ( -3.990 3.753 4.090) 6.836 13.611 ( -4.028 3.725 -3.048) 6.277 13.893 ( -7.397 -1.080 13.028) 15.020 14.161 ( -3.623 -0.408 -14.009) 14.476 14.680 ( 6.746 -3.484 2.415) 7.968 14.726 ( 5.100 -5.230 -2.430) 7.699 15.702 ( 9.080 -6.454 4.015) 11.842 15.796 ( 7.359 -7.625 -5.916) 12.136 16.669 ( -4.783 -13.274 12.761) 19.024 16.886 ( -7.040 -14.844 -9.589) 19.022 ======================= Grid point 892 (116/132) ======================= q-point: ( 0.45 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.215 ( -0.043 0.074 7.030) 7.030 7.356 ( 0.753 -1.304 -7.256) 7.410 7.791 ( -10.442 18.087 0.689) 20.897 7.795 ( -10.530 18.237 0.251) 21.060 8.290 ( -10.285 17.814 1.112) 20.600 8.323 ( -10.872 18.831 -2.277) 21.863 10.025 ( 1.225 -2.121 11.119) 11.386 10.271 ( 1.434 -2.486 -14.174) 14.462 11.037 ( 1.618 -2.806 1.914) 3.762 11.060 ( 1.506 -2.609 -0.641) 3.080 11.716 ( 4.079 -7.066 10.672) 13.434 11.908 ( 4.632 -8.023 -8.892) 12.841 12.997 ( -4.386 7.597 3.778) 9.551 13.081 ( -4.395 7.612 -4.849) 10.039 13.526 ( -2.759 4.778 4.156) 6.908 13.597 ( -2.816 4.877 -3.075) 6.417 13.815 ( -0.721 1.249 14.655) 14.726 14.119 ( -0.205 0.356 -16.379) 16.384 14.732 ( 3.077 -5.329 0.493) 6.173 14.736 ( 3.695 -6.400 -0.116) 7.390 15.791 ( 4.997 -8.655 0.895) 10.034 15.802 ( 5.719 -9.906 -0.050) 11.438 16.570 ( 4.352 -7.535 8.477) 12.148 16.728 ( 4.586 -7.948 -7.454) 11.822 ======================= Grid point 907 (117/132) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.485 ( 20.164 34.926 7.046) 40.939 4.631 ( 16.753 29.017 -7.760) 34.393 5.376 ( 22.336 38.687 4.939) 44.944 5.467 ( 21.728 37.634 -4.301) 43.668 7.466 ( 12.336 21.367 0.573) 24.679 7.477 ( 11.174 19.353 -0.648) 22.357 7.984 ( 23.366 40.470 1.205) 46.747 7.998 ( 20.798 36.023 -0.272) 41.597 9.604 ( 14.354 24.862 1.445) 28.744 9.637 ( 13.790 23.885 -1.848) 27.641 11.626 ( -3.436 -5.951 0.082) 6.872 11.630 ( -3.795 -6.572 -0.317) 7.596 12.712 ( 1.720 2.979 2.787) 4.427 12.772 ( 1.978 3.426 -3.279) 5.139 13.772 ( 1.503 2.604 2.044) 3.635 13.786 ( 4.423 7.661 0.547) 8.863 13.846 ( 2.869 4.969 -0.905) 5.809 13.860 ( 5.517 9.555 -2.483) 11.310 14.478 ( -5.361 -9.285 3.505) 11.280 14.546 ( -5.422 -9.391 -3.314) 11.339 16.194 ( -5.529 -9.577 12.791) 16.909 16.443 ( -9.291 -16.092 -12.389) 22.333 18.389 ( -11.001 -19.054 7.410) 23.216 18.528 ( -14.097 -24.417 -6.642) 28.966 ======================= Grid point 908 (118/132) ======================= q-point: ( 0.20 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.193 ( 22.562 32.235 2.221) 39.409 5.246 ( 21.379 28.223 -3.115) 35.543 6.131 ( 21.236 37.360 4.206) 43.179 6.205 ( 20.924 36.497 -3.261) 42.195 7.826 ( 8.330 18.997 0.181) 20.744 7.831 ( 8.803 18.185 -0.261) 20.205 8.712 ( 20.684 31.708 2.661) 37.952 8.761 ( 22.954 32.591 -2.290) 39.928 10.098 ( 17.723 18.634 1.087) 25.739 10.121 ( 18.006 18.282 -1.278) 25.692 11.504 ( -4.016 -6.034 -0.004) 7.248 11.506 ( -3.677 -5.719 -0.188) 6.802 12.781 ( 2.287 3.938 3.323) 5.637 12.852 ( 2.689 4.618 -3.914) 6.624 13.801 ( -1.466 3.147 2.993) 4.583 13.853 ( -0.779 3.342 -2.241) 4.099 13.997 ( 4.207 8.293 1.530) 9.424 14.044 ( 4.727 8.864 -3.260) 10.561 14.356 ( -0.352 -5.122 4.302) 6.698 14.433 ( 0.470 -4.760 -3.546) 5.955 15.996 ( -5.690 -10.888 6.137) 13.732 16.104 ( -10.336 -17.396 -4.846) 20.808 17.997 ( -12.148 -19.474 0.747) 22.965 18.016 ( -16.362 -25.245 -1.179) 30.106 ======================= Grid point 909 (119/132) ======================= q-point: ( 0.25 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.866 ( 21.737 26.386 2.119) 34.252 5.917 ( 24.082 25.929 -3.020) 35.516 6.835 ( 17.820 36.032 3.701) 40.368 6.897 ( 17.595 35.425 -2.546) 39.636 8.141 ( 4.763 20.741 0.050) 21.281 8.144 ( 4.596 22.140 -0.262) 22.613 9.298 ( 16.271 21.447 4.657) 27.320 9.394 ( 19.260 21.358 -5.033) 29.197 10.571 ( 19.123 11.625 1.730) 22.446 10.601 ( 19.488 11.694 -1.389) 22.770 11.368 ( -4.159 -6.535 1.236) 7.844 11.395 ( -2.368 -5.172 -1.424) 5.864 12.868 ( 2.426 5.437 4.076) 7.215 12.954 ( 2.757 6.378 -4.663) 8.369 13.781 ( -4.722 3.612 3.588) 6.944 13.845 ( -4.117 3.706 -2.930) 6.267 14.124 ( 1.834 6.629 2.672) 7.379 14.188 ( 2.535 6.957 -3.668) 8.263 14.356 ( 4.595 -3.401 5.070) 7.641 14.449 ( 5.134 -3.435 -4.217) 7.479 15.764 ( -8.171 -17.297 1.232) 19.170 15.789 ( -4.533 -12.321 -1.247) 13.188 17.483 ( -16.141 -24.663 5.665) 30.015 17.593 ( -11.946 -19.726 -5.415) 23.689 ======================= Grid point 910 (120/132) ======================= q-point: ( 0.30 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.462 ( 19.949 20.445 3.797) 28.817 6.545 ( 21.775 19.898 -4.649) 29.861 7.444 ( 11.997 34.102 3.286) 36.300 7.497 ( 11.630 33.741 -1.975) 35.743 8.399 ( -0.266 23.148 0.691) 23.160 8.417 ( -0.291 24.913 -1.151) 24.942 9.691 ( 10.887 10.858 7.083) 16.929 9.844 ( 14.441 10.880 -8.464) 19.964 10.937 ( 12.224 2.609 1.148) 12.552 10.955 ( 10.310 2.695 -0.644) 10.676 11.270 ( 2.076 -4.662 5.529) 7.524 11.374 ( 6.937 -2.638 -4.944) 8.918 12.970 ( 1.892 7.412 4.800) 9.031 13.069 ( 1.879 8.432 -5.315) 10.143 13.721 ( -6.052 3.689 3.984) 8.130 13.793 ( -5.907 3.775 -3.361) 7.774 14.169 ( -4.729 4.474 5.589) 8.580 14.258 ( -0.137 3.330 -2.896) 4.415 14.425 ( 6.770 -3.045 2.692) 7.897 14.507 ( 6.262 -5.562 -4.890) 9.698 15.522 ( -0.600 -14.459 3.831) 14.970 15.622 ( 0.271 -12.215 -6.636) 13.904 16.995 ( -12.990 -22.097 11.842) 28.235 17.202 ( -10.625 -19.484 -9.345) 24.080 ======================= Grid point 911 (121/132) ======================= q-point: ( 0.35 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.932 ( 14.470 13.262 4.829) 20.214 7.035 ( 15.867 12.221 -5.583) 20.792 7.906 ( 3.615 30.906 2.712) 31.234 7.946 ( 2.801 30.586 -1.258) 30.740 8.586 ( -5.627 24.366 1.306) 25.041 8.621 ( -5.559 25.792 -2.225) 26.478 9.898 ( 5.945 2.603 9.455) 11.468 10.107 ( 8.520 2.549 -11.906) 14.861 10.999 ( 0.292 -4.133 1.226) 4.321 11.016 ( 1.113 -2.837 -0.632) 3.113 11.399 ( 12.605 -3.229 8.892) 15.760 11.556 ( 13.908 -3.734 -7.127) 16.068 13.076 ( 0.384 9.544 4.933) 10.750 13.178 ( -0.341 10.106 -5.499) 11.511 13.660 ( -5.194 4.228 4.032) 7.817 13.731 ( -5.349 4.075 -3.184) 7.441 14.044 ( -10.416 -0.171 10.059) 14.481 14.238 ( -4.829 0.458 -9.038) 10.257 14.512 ( 7.372 -4.554 1.631) 8.817 14.560 ( 7.035 -6.653 -3.171) 10.189 15.465 ( 7.914 -10.947 4.201) 14.146 15.574 ( 7.021 -11.019 -7.378) 15.005 16.618 ( -7.242 -17.581 13.872) 23.536 16.851 ( -8.066 -18.161 -10.122) 22.302 ======================= Grid point 912 (122/132) ======================= q-point: ( 0.40 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.197 ( 4.957 5.356 5.340) 9.043 7.309 ( 5.994 4.024 -5.992) 9.382 8.165 ( -6.826 26.075 1.630) 27.003 8.181 ( -8.151 25.434 0.007) 26.708 8.685 ( -10.760 23.758 1.569) 26.128 8.731 ( -10.807 24.475 -3.058) 26.929 9.971 ( 2.620 -1.579 10.673) 11.103 10.206 ( 3.421 -1.938 -13.461) 14.023 10.973 ( 1.740 -3.980 2.255) 4.894 11.001 ( 1.476 -3.583 -0.899) 3.978 11.532 ( 8.471 -7.713 9.419) 14.831 11.701 ( 9.404 -8.701 -7.754) 14.976 13.158 ( -3.111 10.518 4.005) 11.677 13.245 ( -3.827 10.234 -5.017) 12.023 13.632 ( -3.574 5.036 4.365) 7.562 13.704 ( -3.276 5.438 -2.928) 6.991 13.880 ( -6.582 0.104 12.443) 14.077 14.146 ( -3.513 -0.881 -14.437) 14.885 14.576 ( 6.407 -7.123 1.276) 9.665 14.601 ( 5.146 -6.790 -1.230) 8.608 15.534 ( 11.130 -10.623 3.052) 15.686 15.593 ( 7.065 -12.703 -2.985) 14.838 16.422 ( 1.544 -11.241 9.601) 14.864 16.594 ( -1.598 -13.982 -7.839) 16.108 ======================= Grid point 928 (123/132) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.815 ( 16.689 28.906 0.262) 33.379 5.831 ( 18.020 31.212 -1.264) 36.063 6.864 ( 20.808 36.040 3.715) 41.781 6.925 ( 20.526 35.553 -2.374) 41.121 8.205 ( 11.015 19.079 0.617) 22.039 8.220 ( 11.643 20.167 -0.899) 23.304 9.272 ( 13.990 24.231 3.034) 28.143 9.334 ( 14.301 24.770 -3.183) 28.778 10.454 ( 9.878 17.109 1.333) 19.801 10.480 ( 10.239 17.734 -1.307) 20.519 11.372 ( -4.130 -7.153 0.857) 8.303 11.391 ( -3.322 -5.755 -0.996) 6.719 12.874 ( 3.162 5.476 4.156) 7.566 12.962 ( 3.718 6.440 -4.789) 8.845 13.852 ( 0.941 1.630 3.255) 3.760 13.906 ( 1.003 1.737 -2.137) 2.931 14.139 ( 3.219 5.575 2.198) 6.803 14.201 ( 3.723 6.449 -3.986) 8.446 14.292 ( -0.591 -1.024 4.991) 5.129 14.380 ( -0.292 -0.507 -3.779) 3.824 15.747 ( -10.410 -18.031 0.956) 20.842 15.765 ( -7.003 -12.130 -0.835) 14.031 17.499 ( -15.193 -26.314 5.001) 30.794 17.597 ( -11.868 -20.556 -4.867) 24.230 ======================= Grid point 929 (124/132) ======================= q-point: ( 0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.368 ( 16.533 23.998 2.128) 29.219 6.420 ( 17.908 24.241 -3.131) 30.301 7.545 ( 16.832 34.970 3.504) 38.968 7.599 ( 16.705 34.748 -1.877) 38.601 8.572 ( 7.350 22.196 1.658) 23.440 8.609 ( 7.542 24.018 -2.094) 25.261 9.657 ( 8.189 14.524 3.807) 17.102 9.742 ( 11.217 13.443 -4.778) 18.149 10.766 ( 11.193 7.983 2.165) 13.917 10.806 ( 11.120 8.817 -1.913) 14.319 11.231 ( -3.343 -7.045 3.167) 8.417 11.291 ( -1.044 -5.066 -2.953) 5.957 12.997 ( 3.555 7.496 5.167) 9.774 13.104 ( 3.942 8.633 -5.758) 11.101 13.852 ( -3.912 3.436 3.729) 6.405 13.914 ( -2.882 2.981 -2.466) 4.824 14.216 ( 2.962 0.199 3.240) 4.395 14.277 ( -0.289 2.038 0.470) 2.112 14.317 ( 3.738 -0.680 0.896) 3.904 14.404 ( 1.705 0.749 -4.360) 4.741 15.420 ( -6.300 -16.790 4.220) 18.423 15.530 ( -4.842 -13.534 -7.106) 16.035 16.994 ( -13.718 -23.911 11.139) 29.733 17.191 ( -11.347 -20.427 -8.888) 25.000 ======================= Grid point 930 (125/132) ======================= q-point: ( 0.30 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1002 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.839 ( 13.741 17.317 3.077) 22.320 6.910 ( 14.925 16.520 -4.042) 22.628 8.117 ( 9.701 33.040 3.399) 34.602 8.166 ( 9.301 33.132 -1.544) 34.447 8.882 ( 1.141 24.786 2.408) 24.929 8.936 ( 0.710 26.715 -3.115) 26.905 9.853 ( 3.556 5.643 6.176) 9.090 9.994 ( 8.136 4.279 -8.243) 12.347 10.941 ( 3.314 -1.899 1.177) 3.997 10.963 ( 2.344 -1.504 -0.989) 2.956 11.185 ( 6.453 -3.952 6.960) 10.281 11.308 ( 8.873 -4.282 -5.553) 11.310 13.141 ( 3.133 9.703 5.844) 11.752 13.261 ( 2.802 10.641 -6.396) 12.728 13.800 ( -5.938 4.271 3.984) 8.329 13.870 ( -5.749 3.909 -3.157) 7.635 14.200 ( -5.090 -4.127 6.685) 9.361 14.278 ( 0.234 1.025 1.124) 1.539 14.368 ( 5.768 -7.184 -2.288) 9.493 14.419 ( -0.564 1.728 -4.829) 5.160 15.236 ( 3.171 -14.068 4.468) 15.098 15.364 ( 2.123 -13.681 -9.118) 16.578 16.575 ( -9.374 -19.545 14.214) 25.921 16.812 ( -9.372 -19.373 -10.259) 23.841 ======================= Grid point 931 (126/132) ======================= q-point: ( 0.35 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.162 ( 7.550 9.867 3.564) 12.926 7.242 ( 8.685 8.564 -4.496) 12.999 8.512 ( -0.472 29.465 2.903) 29.612 8.548 ( -1.840 29.377 -0.657) 29.442 9.091 ( -6.267 25.725 2.082) 26.559 9.149 ( -7.064 26.627 -3.724) 27.799 9.919 ( 1.739 -0.055 9.031) 9.198 10.120 ( 4.863 -0.734 -11.580) 12.581 10.907 ( 0.398 -4.962 2.802) 5.713 10.948 ( 0.199 -3.975 -1.586) 4.284 11.291 ( 9.798 -7.555 7.969) 14.716 11.433 ( 10.936 -8.520 -6.445) 15.288 13.288 ( 1.139 11.513 5.172) 12.672 13.395 ( -0.594 11.225 -5.791) 12.645 13.750 ( -4.886 4.473 3.731) 7.603 13.815 ( -4.423 4.227 -2.787) 6.723 14.031 ( -9.599 -0.701 9.069) 13.224 14.218 ( -5.384 -2.414 -9.455) 11.145 14.392 ( 5.970 -6.958 2.140) 9.415 14.447 ( 4.263 -4.281 -3.043) 6.764 15.227 ( 10.112 -13.028 4.137) 17.003 15.323 ( 7.888 -14.132 -5.935) 17.238 16.305 ( -2.366 -13.445 11.544) 17.878 16.502 ( -5.252 -16.425 -8.651) 19.292 ======================= Grid point 932 (127/132) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.278 ( -1.741 3.016 3.748) 5.116 7.362 ( -0.836 1.447 -4.667) 4.957 8.666 ( -13.451 23.302 1.438) 26.944 8.670 ( -13.515 23.405 1.216) 27.054 9.167 ( -13.742 23.801 1.295) 27.514 9.220 ( -13.741 23.800 -3.891) 27.756 9.931 ( 1.148 -1.988 10.478) 10.726 10.157 ( 1.545 -2.678 -12.729) 13.099 10.887 ( 2.575 -4.464 2.735) 5.834 10.924 ( 2.269 -3.929 -1.203) 4.694 11.339 ( 6.554 -11.353 8.234) 15.481 11.486 ( 7.209 -12.487 -6.696) 15.898 13.369 ( -5.762 9.979 3.402) 12.015 13.446 ( -5.368 9.298 -4.484) 11.635 13.722 ( -2.243 3.885 5.528) 7.119 13.812 ( -2.745 4.755 -3.725) 6.635 13.927 ( -3.158 5.470 9.501) 11.409 14.141 ( -0.551 0.954 -12.276) 12.326 14.412 ( 5.021 -8.697 2.611) 10.376 14.464 ( 3.960 -6.859 -2.556) 8.323 15.269 ( 9.156 -15.858 3.069) 18.567 15.317 ( 8.360 -14.480 -1.930) 16.831 16.228 ( 4.820 -8.345 6.931) 11.871 16.356 ( 5.500 -9.531 -6.030) 12.548 ======================= Grid point 950 (128/132) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.807 ( 11.459 19.847 2.212) 23.024 6.861 ( 11.426 19.791 -3.249) 23.082 8.202 ( 17.616 30.511 3.691) 35.424 8.255 ( 17.739 30.725 -1.678) 35.517 8.999 ( 11.619 20.125 3.519) 23.503 9.072 ( 12.669 21.944 -3.925) 25.641 9.871 ( 4.051 7.016 2.043) 8.356 9.931 ( 3.545 6.140 -4.046) 8.163 10.884 ( 2.120 3.672 2.369) 4.857 10.927 ( 1.138 1.971 -1.957) 3.001 11.116 ( -1.802 -3.121 4.910) 6.091 11.206 ( -1.698 -2.942 -4.180) 5.387 13.162 ( 5.186 8.982 6.202) 12.084 13.290 ( 5.641 9.771 -6.846) 13.197 13.906 ( 0.861 1.491 3.607) 3.997 13.951 ( 0.381 0.659 -0.793) 1.100 14.157 ( -2.343 -4.059 2.182) 5.170 14.227 ( -2.759 -4.779 -4.664) 7.225 14.356 ( 1.382 2.393 6.002) 6.607 14.455 ( 1.159 2.008 -3.724) 4.387 15.127 ( -6.876 -11.909 4.708) 14.535 15.269 ( -6.949 -12.035 -10.423) 17.371 16.558 ( -11.251 -19.487 14.276) 26.648 16.795 ( -10.991 -19.037 -10.268) 24.262 ======================= Grid point 951 (129/132) ======================= q-point: ( 0.30 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.140 ( 8.002 12.810 2.087) 15.247 7.192 ( 8.486 11.772 -3.158) 14.851 8.730 ( 9.249 28.063 4.079) 29.828 8.788 ( 8.739 28.876 -1.687) 30.217 9.344 ( 4.580 20.181 5.035) 21.298 9.447 ( 3.432 23.727 -5.404) 24.575 9.939 ( -1.761 4.087 2.961) 5.345 10.029 ( 5.248 0.100 -6.274) 8.180 10.875 ( -2.417 -4.343 3.136) 5.877 10.911 ( 0.309 -3.644 -0.604) 3.706 11.103 ( 2.712 -4.554 4.504) 6.956 11.198 ( 5.770 -6.711 -4.762) 10.050 13.346 ( 4.621 10.621 6.326) 13.197 13.477 ( 3.697 10.505 -7.028) 13.168 13.887 ( -5.787 4.051 3.081) 7.706 13.941 ( -4.534 2.835 -2.111) 5.749 14.076 ( 0.006 -5.798 3.980) 7.033 14.166 ( 4.033 -9.127 -5.039) 11.178 14.354 ( -4.606 2.446 5.674) 7.707 14.449 ( -3.194 0.307 -3.451) 4.713 14.972 ( 2.758 -12.154 3.564) 12.963 15.085 ( 1.387 -14.148 -8.426) 16.526 16.241 ( -5.933 -13.576 12.564) 19.426 16.451 ( -7.982 -16.482 -9.078) 20.440 ======================= Grid point 952 (130/132) ======================= q-point: ( 0.35 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.322 ( 1.848 6.255 2.034) 6.832 7.374 ( 2.752 4.698 -3.138) 6.284 9.049 ( -2.978 23.981 3.465) 24.412 9.085 ( -5.909 23.989 0.164) 24.707 9.551 ( -2.329 17.943 2.119) 18.217 9.622 ( -7.593 17.799 -4.965) 19.978 9.937 ( -2.656 4.593 7.626) 9.290 10.113 ( 2.519 1.697 -10.332) 10.769 10.807 ( 0.728 -4.845 3.807) 6.205 10.861 ( -0.120 -4.485 -1.906) 4.875 11.105 ( 6.431 -10.986 6.892) 14.476 11.228 ( 7.773 -11.692 -5.624) 15.124 13.515 ( 1.521 10.752 3.938) 11.551 13.595 ( -1.635 8.173 -4.212) 9.338 13.809 ( -5.470 0.838 2.915) 6.254 13.878 ( -2.339 0.678 -3.829) 4.538 14.063 ( -2.646 5.468 5.200) 7.996 14.166 ( 1.425 -1.057 -5.388) 5.672 14.281 ( -1.370 -3.830 4.756) 6.259 14.377 ( -1.976 -2.891 -4.514) 5.713 14.950 ( 8.771 -14.553 3.655) 17.381 15.025 ( 7.653 -15.441 -3.944) 17.679 16.096 ( 1.068 -7.518 6.892) 10.255 16.219 ( -1.632 -11.571 -5.640) 12.976 ======================= Grid point 971 (131/132) ======================= q-point: ( 0.30 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 531 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.339 ( 4.039 6.996 0.993) 8.139 7.370 ( 3.482 6.031 -2.162) 7.291 9.203 ( 10.818 18.737 5.195) 22.250 9.281 ( 11.336 19.634 -2.474) 22.806 9.606 ( 3.315 5.742 8.549) 10.819 9.786 ( 3.331 5.770 -9.794) 11.845 10.039 ( 4.409 7.637 1.475) 8.940 10.106 ( 5.499 9.525 -5.007) 12.084 10.789 ( -2.210 -3.827 4.853) 6.564 10.826 ( -2.445 -4.235 0.552) 4.921 10.991 ( -4.093 -7.089 2.446) 8.543 11.063 ( -3.262 -5.650 -4.419) 7.879 13.548 ( 5.380 9.318 4.869) 11.810 13.652 ( 3.812 6.603 -5.628) 9.477 13.872 ( -2.829 -4.901 1.170) 5.778 13.925 ( -3.787 -6.559 -4.299) 8.708 14.080 ( 3.938 6.822 1.760) 8.071 14.094 ( 2.401 4.159 0.749) 4.861 14.375 ( -1.099 -1.904 3.213) 3.894 14.405 ( -2.616 -4.532 0.887) 5.307 14.780 ( -3.922 -6.794 0.415) 7.856 14.829 ( -5.916 -10.248 -4.922) 12.816 16.049 ( -3.282 -5.684 7.289) 9.809 16.177 ( -6.172 -10.691 -5.751) 13.619 ======================= Grid point 972 (132/132) ======================= q-point: ( 0.35 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 530 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.410 ( -1.484 2.571 0.376) 2.993 7.430 ( -0.596 1.032 -1.586) 1.984 9.426 ( -7.049 12.211 5.380) 15.091 9.477 ( -8.718 15.097 1.354) 17.485 9.678 ( 2.228 -3.860 2.986) 5.365 9.751 ( 0.601 -1.039 -6.183) 6.299 10.172 ( -7.271 12.594 -0.131) 14.543 10.238 ( -4.326 7.493 -6.509) 10.827 10.739 ( 0.403 -0.701 4.661) 4.731 10.791 ( 1.344 -2.328 -0.964) 2.855 10.880 ( 5.678 -9.839 6.809) 13.244 11.005 ( 5.063 -8.769 -5.832) 11.685 13.690 ( -3.152 5.459 0.830) 6.358 13.705 ( -2.370 4.105 -1.178) 4.884 13.803 ( 0.428 -0.742 -0.537) 1.010 13.824 ( 2.589 -4.485 -3.133) 6.053 14.202 ( -2.106 3.647 3.001) 5.171 14.227 ( -1.885 3.264 -0.284) 3.780 14.249 ( -2.764 4.788 5.179) 7.576 14.336 ( 0.786 -1.362 -2.334) 2.814 14.695 ( 4.931 -8.541 0.803) 9.895 14.741 ( 6.707 -11.618 -3.244) 13.802 16.006 ( 0.964 -1.665 2.686) 3.304 16.054 ( 2.773 -4.810 -2.193) 5.970 =================== 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 3/48000 10.0 7953.393 7953.393 2372.335 0.000 -0.000 0.000 3/48000 20.0 4616.886 4616.886 1564.922 0.000 -0.000 0.000 3/48000 30.0 2607.426 2607.426 896.257 0.000 -0.000 0.000 3/48000 40.0 1523.131 1523.131 537.279 0.000 -0.000 0.000 3/48000 50.0 848.003 848.003 301.753 0.000 -0.000 0.000 3/48000 60.0 505.208 505.208 169.508 0.000 -0.000 0.000 3/48000 70.0 333.990 333.990 101.013 0.000 -0.000 0.000 3/48000 80.0 241.187 241.187 64.956 0.000 -0.000 0.000 3/48000 90.0 185.944 185.944 44.866 0.000 -0.000 0.000 3/48000 100.0 150.308 150.308 32.921 0.000 -0.000 0.000 3/48000 110.0 125.799 125.799 25.380 0.000 -0.000 0.000 3/48000 120.0 108.072 108.072 20.364 0.000 -0.000 0.000 3/48000 130.0 94.728 94.728 16.876 0.000 -0.000 0.000 3/48000 140.0 84.359 84.359 14.358 0.000 -0.000 0.000 3/48000 150.0 76.088 76.088 12.480 0.000 -0.000 0.000 3/48000 160.0 69.346 69.346 11.041 0.000 -0.000 0.000 3/48000 170.0 63.751 63.751 9.911 0.000 -0.000 0.000 3/48000 180.0 59.035 59.035 9.004 0.000 -0.000 0.000 3/48000 190.0 55.005 55.005 8.262 0.000 -0.000 0.000 3/48000 200.0 51.523 51.523 7.646 0.000 -0.000 0.000 3/48000 210.0 48.483 48.483 7.126 0.000 -0.000 0.000 3/48000 220.0 45.804 45.804 6.681 0.000 -0.000 0.000 3/48000 230.0 43.425 43.425 6.297 0.000 -0.000 0.000 3/48000 240.0 41.298 41.298 5.960 0.000 -0.000 0.000 3/48000 250.0 39.382 39.382 5.663 0.000 -0.000 0.000 3/48000 260.0 37.648 37.648 5.399 0.000 -0.000 0.000 3/48000 270.0 36.070 36.070 5.162 0.000 -0.000 0.000 3/48000 280.0 34.627 34.627 4.948 0.000 -0.000 0.000 3/48000 290.0 33.302 33.302 4.753 0.000 -0.000 0.000 3/48000 300.0 32.081 32.081 4.576 0.000 -0.000 0.000 3/48000 310.0 30.950 30.950 4.412 0.000 -0.000 0.000 3/48000 320.0 29.902 29.902 4.262 0.000 -0.000 0.000 3/48000 330.0 28.925 28.925 4.122 0.000 -0.000 0.000 3/48000 340.0 28.013 28.013 3.993 0.000 -0.000 0.000 3/48000 350.0 27.160 27.160 3.872 0.000 -0.000 0.000 3/48000 360.0 26.360 26.360 3.759 0.000 -0.000 0.000 3/48000 370.0 25.607 25.607 3.653 0.000 -0.000 0.000 3/48000 380.0 24.898 24.898 3.553 0.000 -0.000 0.000 3/48000 390.0 24.229 24.229 3.459 0.000 -0.000 0.000 3/48000 400.0 23.596 23.596 3.370 0.000 -0.000 0.000 3/48000 410.0 22.997 22.997 3.286 0.000 -0.000 0.000 3/48000 420.0 22.428 22.428 3.206 0.000 -0.000 0.000 3/48000 430.0 21.887 21.887 3.131 0.000 -0.000 0.000 3/48000 440.0 21.373 21.373 3.059 0.000 -0.000 0.000 3/48000 450.0 20.883 20.883 2.990 0.000 -0.000 0.000 3/48000 460.0 20.416 20.416 2.925 0.000 -0.000 0.000 3/48000 470.0 19.970 19.970 2.862 0.000 -0.000 0.000 3/48000 480.0 19.543 19.543 2.802 0.000 -0.000 0.000 3/48000 490.0 19.135 19.135 2.745 0.000 -0.000 0.000 3/48000 500.0 18.744 18.744 2.690 0.000 -0.000 0.000 3/48000 510.0 18.368 18.368 2.637 0.000 -0.000 0.000 3/48000 520.0 18.008 18.008 2.587 0.000 -0.000 0.000 3/48000 530.0 17.662 17.662 2.538 0.000 -0.000 0.000 3/48000 540.0 17.329 17.329 2.491 0.000 -0.000 0.000 3/48000 550.0 17.009 17.009 2.446 0.000 -0.000 0.000 3/48000 560.0 16.701 16.701 2.403 0.000 -0.000 0.000 3/48000 570.0 16.404 16.404 2.361 0.000 -0.000 0.000 3/48000 580.0 16.117 16.117 2.321 0.000 -0.000 0.000 3/48000 590.0 15.841 15.841 2.282 0.000 -0.000 0.000 3/48000 600.0 15.573 15.573 2.244 0.000 -0.000 0.000 3/48000 610.0 15.315 15.315 2.207 0.000 -0.000 0.000 3/48000 620.0 15.066 15.066 2.172 0.000 -0.000 0.000 3/48000 630.0 14.824 14.824 2.138 0.000 -0.000 0.000 3/48000 640.0 14.591 14.591 2.105 0.000 -0.000 0.000 3/48000 650.0 14.364 14.364 2.073 0.000 -0.000 0.000 3/48000 660.0 14.145 14.145 2.042 0.000 -0.000 0.000 3/48000 670.0 13.932 13.932 2.012 0.000 -0.000 0.000 3/48000 680.0 13.726 13.726 1.982 0.000 -0.000 0.000 3/48000 690.0 13.526 13.526 1.954 0.000 -0.000 0.000 3/48000 700.0 13.331 13.331 1.926 0.000 -0.000 0.000 3/48000 710.0 13.142 13.142 1.899 0.000 -0.000 0.000 3/48000 720.0 12.959 12.959 1.873 0.000 -0.000 0.000 3/48000 730.0 12.781 12.781 1.848 0.000 -0.000 0.000 3/48000 740.0 12.607 12.607 1.823 0.000 -0.000 0.000 3/48000 750.0 12.438 12.438 1.799 0.000 -0.000 0.000 3/48000 760.0 12.274 12.274 1.776 0.000 -0.000 0.000 3/48000 770.0 12.114 12.114 1.753 0.000 -0.000 0.000 3/48000 780.0 11.958 11.958 1.731 0.000 -0.000 0.000 3/48000 790.0 11.806 11.806 1.709 0.000 -0.000 0.000 3/48000 800.0 11.658 11.658 1.688 0.000 -0.000 0.000 3/48000 810.0 11.514 11.514 1.667 0.000 -0.000 0.000 3/48000 820.0 11.373 11.373 1.647 0.000 -0.000 0.000 3/48000 830.0 11.236 11.236 1.627 0.000 -0.000 0.000 3/48000 840.0 11.102 11.102 1.608 0.000 -0.000 0.000 3/48000 850.0 10.971 10.971 1.590 0.000 -0.000 0.000 3/48000 860.0 10.843 10.843 1.571 0.000 -0.000 0.000 3/48000 870.0 10.718 10.718 1.553 0.000 -0.000 0.000 3/48000 880.0 10.596 10.596 1.536 0.000 -0.000 0.000 3/48000 890.0 10.477 10.477 1.519 0.000 -0.000 0.000 3/48000 900.0 10.361 10.361 1.502 0.000 -0.000 0.000 3/48000 910.0 10.247 10.247 1.486 0.000 -0.000 0.000 3/48000 920.0 10.135 10.135 1.470 0.000 -0.000 0.000 3/48000 930.0 10.026 10.026 1.454 0.000 -0.000 0.000 3/48000 940.0 9.920 9.920 1.439 0.000 -0.000 0.000 3/48000 950.0 9.815 9.815 1.424 0.000 -0.000 0.000 3/48000 960.0 9.713 9.713 1.409 0.000 -0.000 0.000 3/48000 970.0 9.613 9.613 1.395 0.000 -0.000 0.000 3/48000 980.0 9.515 9.515 1.381 0.000 -0.000 0.000 3/48000 990.0 9.419 9.419 1.367 0.000 -0.000 0.000 3/48000 1000.0 9.324 9.324 1.353 0.000 -0.000 0.000 3/48000 Thermal conductivity related properties were written into "kappa-m20205.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:54:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|