----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:50:34]------------------------- Compiled with OpenMP support (max 32 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 3.193998965423886 0.000000000000000 0.000000000000000 b -1.596999482711943 2.766084243718300 0.000000000000000 c 0.000000000000000 0.000000000000000 12.287890400000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.58301569015104 15.999 2 O 0.66666666666667 0.33333333333333 0.08301569015104 15.999 3 O 0.33333333333333 0.66666666666667 0.91698430984896 15.999 4 O 0.66666666666667 0.33333333333333 0.41698430984896 15.999 *5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 *7 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 8 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.193998965423886 0.000000000000000 0.000000000000000 b -1.596999482711943 2.766084243718300 0.000000000000000 c 0.000000000000000 0.000000000000000 12.287890400000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.58301569015104 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.08301569015104 15.999 > 2 3 O 0.33333333333333 0.66666666666667 0.91698430984896 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.41698430984896 15.999 > 4 *5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 5 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 6 *7 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 7 8 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.775995861695543 0.000000000000000 0.000000000000000 b -6.387997930847772 11.064336974873200 0.000000000000000 c 0.000000000000000 0.000000000000000 12.287890400000000 Atomic positions (fractional): *1 O 0.08333333333333 0.16666666666667 0.58301569015104 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.58301569015104 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.58301569015104 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.58301569015104 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.58301569015104 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.58301569015104 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.58301569015104 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.58301569015104 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.58301569015104 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.58301569015104 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.58301569015104 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.58301569015104 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.58301569015104 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.58301569015104 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.58301569015104 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.58301569015104 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.08301569015104 15.999 > 2 18 O 0.41666666666667 0.08333333333333 0.08301569015104 15.999 > 2 19 O 0.66666666666667 0.08333333333333 0.08301569015104 15.999 > 2 20 O 0.91666666666667 0.08333333333333 0.08301569015104 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.08301569015104 15.999 > 2 22 O 0.41666666666667 0.33333333333333 0.08301569015104 15.999 > 2 23 O 0.66666666666667 0.33333333333333 0.08301569015104 15.999 > 2 24 O 0.91666666666667 0.33333333333333 0.08301569015104 15.999 > 2 25 O 0.16666666666667 0.58333333333333 0.08301569015104 15.999 > 2 26 O 0.41666666666667 0.58333333333333 0.08301569015104 15.999 > 2 27 O 0.66666666666667 0.58333333333333 0.08301569015104 15.999 > 2 28 O 0.91666666666667 0.58333333333333 0.08301569015104 15.999 > 2 29 O 0.16666666666667 0.83333333333333 0.08301569015104 15.999 > 2 30 O 0.41666666666667 0.83333333333333 0.08301569015104 15.999 > 2 31 O 0.66666666666667 0.83333333333333 0.08301569015104 15.999 > 2 32 O 0.91666666666667 0.83333333333333 0.08301569015104 15.999 > 2 33 O 0.08333333333333 0.16666666666667 0.91698430984896 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.91698430984896 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.91698430984896 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.91698430984896 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.91698430984896 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.91698430984896 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.91698430984896 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.91698430984896 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.91698430984896 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.91698430984896 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.91698430984896 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.91698430984896 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.91698430984896 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.91698430984896 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.91698430984896 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.91698430984896 15.999 > 3 49 O 0.16666666666667 0.08333333333333 0.41698430984896 15.999 > 4 50 O 0.41666666666667 0.08333333333333 0.41698430984896 15.999 > 4 51 O 0.66666666666667 0.08333333333333 0.41698430984896 15.999 > 4 52 O 0.91666666666667 0.08333333333333 0.41698430984896 15.999 > 4 53 O 0.16666666666667 0.33333333333333 0.41698430984896 15.999 > 4 54 O 0.41666666666667 0.33333333333333 0.41698430984896 15.999 > 4 55 O 0.66666666666667 0.33333333333333 0.41698430984896 15.999 > 4 56 O 0.91666666666667 0.33333333333333 0.41698430984896 15.999 > 4 57 O 0.16666666666667 0.58333333333333 0.41698430984896 15.999 > 4 58 O 0.41666666666667 0.58333333333333 0.41698430984896 15.999 > 4 59 O 0.66666666666667 0.58333333333333 0.41698430984896 15.999 > 4 60 O 0.91666666666667 0.58333333333333 0.41698430984896 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.41698430984896 15.999 > 4 62 O 0.41666666666667 0.83333333333333 0.41698430984896 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.41698430984896 15.999 > 4 64 O 0.91666666666667 0.83333333333333 0.41698430984896 15.999 > 4 *65 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 5 66 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 5 67 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 5 68 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 5 69 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 5 70 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 5 71 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 5 72 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 5 73 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 5 74 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 5 75 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 5 76 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 5 77 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 5 78 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 5 79 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 5 80 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 5 81 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 6 82 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 6 83 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 6 84 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 6 85 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 6 86 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 6 87 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 6 88 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 6 89 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 6 90 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 6 91 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 6 92 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 6 93 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 6 94 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 6 95 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 6 96 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 6 *97 Ag 0.16666666666667 0.08333333333333 0.25000000000000 107.868 > 7 98 Ag 0.41666666666667 0.08333333333333 0.25000000000000 107.868 > 7 99 Ag 0.66666666666667 0.08333333333333 0.25000000000000 107.868 > 7 100 Ag 0.91666666666667 0.08333333333333 0.25000000000000 107.868 > 7 101 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 7 102 Ag 0.41666666666667 0.33333333333333 0.25000000000000 107.868 > 7 103 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 7 104 Ag 0.91666666666667 0.33333333333333 0.25000000000000 107.868 > 7 105 Ag 0.16666666666667 0.58333333333333 0.25000000000000 107.868 > 7 106 Ag 0.41666666666667 0.58333333333333 0.25000000000000 107.868 > 7 107 Ag 0.66666666666667 0.58333333333333 0.25000000000000 107.868 > 7 108 Ag 0.91666666666667 0.58333333333333 0.25000000000000 107.868 > 7 109 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 7 110 Ag 0.41666666666667 0.83333333333333 0.25000000000000 107.868 > 7 111 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 7 112 Ag 0.91666666666667 0.83333333333333 0.25000000000000 107.868 > 7 113 Ag 0.08333333333333 0.16666666666667 0.75000000000000 107.868 > 8 114 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 8 115 Ag 0.58333333333333 0.16666666666667 0.75000000000000 107.868 > 8 116 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 8 117 Ag 0.08333333333333 0.41666666666667 0.75000000000000 107.868 > 8 118 Ag 0.33333333333333 0.41666666666667 0.75000000000000 107.868 > 8 119 Ag 0.58333333333333 0.41666666666667 0.75000000000000 107.868 > 8 120 Ag 0.83333333333333 0.41666666666667 0.75000000000000 107.868 > 8 121 Ag 0.08333333333333 0.66666666666667 0.75000000000000 107.868 > 8 122 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 8 123 Ag 0.58333333333333 0.66666666666667 0.75000000000000 107.868 > 8 124 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 8 125 Ag 0.08333333333333 0.91666666666667 0.75000000000000 107.868 > 8 126 Ag 0.33333333333333 0.91666666666667 0.75000000000000 107.868 > 8 127 Ag 0.58333333333333 0.91666666666667 0.75000000000000 107.868 > 8 128 Ag 0.83333333333333 0.91666666666667 0.75000000000000 107.868 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2985727 -0.0000000 0.0000000 -0.0000000 6.2985727 0.0000000 0.0000000 0.0000000 5.6911756 -------------------------- Born effective charges -------------------------- 1 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 2 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 3 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 4 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 5 Sc 4.3731236 -0.0000000 0.0000000 -0.0000000 4.3731236 0.0000000 0.0000000 0.0000000 3.2775534 6 Sc 4.3731236 -0.0000000 0.0000000 -0.0000000 4.3731236 0.0000000 0.0000000 0.0000000 3.2775534 7 Ag 0.5291088 0.0000000 0.0000000 0.0000000 0.5291088 0.0000000 0.0000000 0.0000000 1.7213178 8 Ag 0.5291088 0.0000000 0.0000000 0.0000000 0.5291088 0.0000000 0.0000000 0.0000000 1.7213178 ---------------------------------------------------------------------------- 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: 184 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): 0.011 Solver_block: 80 / 80 - Time: 0.127 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.140 --------------------------------- 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: 184 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 23:50:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:50:40]------------------------- Compiled with OpenMP support (max 32 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 3.193998965423886 0.000000000000000 0.000000000000000 b -1.596999482711943 2.766084243718300 0.000000000000000 c 0.000000000000000 0.000000000000000 12.287890400000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.58301569015104 15.999 2 O 0.66666666666667 0.33333333333333 0.08301569015104 15.999 3 O 0.33333333333333 0.66666666666667 0.91698430984896 15.999 4 O 0.66666666666667 0.33333333333333 0.41698430984896 15.999 5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 7 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 8 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.775995861695543 0.000000000000000 0.000000000000000 b -6.387997930847772 11.064336974873200 0.000000000000000 c 0.000000000000000 0.000000000000000 12.287890400000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.58301569015104 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.58301569015104 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.58301569015104 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.58301569015104 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.58301569015104 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.58301569015104 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.58301569015104 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.58301569015104 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.58301569015104 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.58301569015104 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.58301569015104 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.58301569015104 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.58301569015104 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.58301569015104 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.58301569015104 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.58301569015104 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.08301569015104 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.08301569015104 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.08301569015104 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.08301569015104 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.08301569015104 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.08301569015104 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.08301569015104 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.08301569015104 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.08301569015104 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.08301569015104 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.08301569015104 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.08301569015104 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.08301569015104 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.08301569015104 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.08301569015104 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.08301569015104 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.91698430984896 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.91698430984896 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.91698430984896 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.91698430984896 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.91698430984896 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.91698430984896 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.91698430984896 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.91698430984896 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.91698430984896 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.91698430984896 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.91698430984896 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.91698430984896 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.91698430984896 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.91698430984896 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.91698430984896 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.91698430984896 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.41698430984896 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.41698430984896 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.41698430984896 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.41698430984896 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.41698430984896 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.41698430984896 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.41698430984896 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.41698430984896 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.41698430984896 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.41698430984896 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.41698430984896 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.41698430984896 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.41698430984896 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.41698430984896 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.41698430984896 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.41698430984896 15.999 > 49 65 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 65 66 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 65 67 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 65 68 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 65 69 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 65 70 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 65 71 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 65 72 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 65 73 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 65 74 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 65 75 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 65 76 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 65 77 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 65 78 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 65 79 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 65 80 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 65 81 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 81 82 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 81 83 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 81 84 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 81 85 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 81 86 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 81 87 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 81 88 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 81 89 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 81 90 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 81 91 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 81 92 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 81 93 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 81 94 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 81 95 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 81 96 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 81 97 Ag 0.16666666666667 0.08333333333333 0.25000000000000 107.868 > 97 98 Ag 0.41666666666667 0.08333333333333 0.25000000000000 107.868 > 97 99 Ag 0.66666666666667 0.08333333333333 0.25000000000000 107.868 > 97 100 Ag 0.91666666666667 0.08333333333333 0.25000000000000 107.868 > 97 101 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 97 102 Ag 0.41666666666667 0.33333333333333 0.25000000000000 107.868 > 97 103 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 97 104 Ag 0.91666666666667 0.33333333333333 0.25000000000000 107.868 > 97 105 Ag 0.16666666666667 0.58333333333333 0.25000000000000 107.868 > 97 106 Ag 0.41666666666667 0.58333333333333 0.25000000000000 107.868 > 97 107 Ag 0.66666666666667 0.58333333333333 0.25000000000000 107.868 > 97 108 Ag 0.91666666666667 0.58333333333333 0.25000000000000 107.868 > 97 109 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 97 110 Ag 0.41666666666667 0.83333333333333 0.25000000000000 107.868 > 97 111 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 97 112 Ag 0.91666666666667 0.83333333333333 0.25000000000000 107.868 > 97 113 Ag 0.08333333333333 0.16666666666667 0.75000000000000 107.868 > 113 114 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 113 115 Ag 0.58333333333333 0.16666666666667 0.75000000000000 107.868 > 113 116 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 113 117 Ag 0.08333333333333 0.41666666666667 0.75000000000000 107.868 > 113 118 Ag 0.33333333333333 0.41666666666667 0.75000000000000 107.868 > 113 119 Ag 0.58333333333333 0.41666666666667 0.75000000000000 107.868 > 113 120 Ag 0.83333333333333 0.41666666666667 0.75000000000000 107.868 > 113 121 Ag 0.08333333333333 0.66666666666667 0.75000000000000 107.868 > 113 122 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 113 123 Ag 0.58333333333333 0.66666666666667 0.75000000000000 107.868 > 113 124 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 113 125 Ag 0.08333333333333 0.91666666666667 0.75000000000000 107.868 > 113 126 Ag 0.33333333333333 0.91666666666667 0.75000000000000 107.868 > 113 127 Ag 0.58333333333333 0.91666666666667 0.75000000000000 107.868 > 113 128 Ag 0.83333333333333 0.91666666666667 0.75000000000000 107.868 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2985727 -0.0000000 0.0000000 -0.0000000 6.2985727 0.0000000 0.0000000 0.0000000 5.6911756 -------------------------- Born effective charges -------------------------- 1 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 2 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 3 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 4 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 5 Sc 4.3731236 -0.0000000 0.0000000 -0.0000000 4.3731236 0.0000000 0.0000000 0.0000000 3.2775534 6 Sc 4.3731236 -0.0000000 0.0000000 -0.0000000 4.3731236 0.0000000 0.0000000 0.0000000 3.2775534 7 Ag 0.5291088 0.0000000 0.0000000 0.0000000 0.5291088 0.0000000 0.0000000 0.0000000 1.7213178 8 Ag 0.5291088 0.0000000 0.0000000 0.0000000 0.5291088 0.0000000 0.0000000 0.0000000 1.7213178 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): 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 23:50:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:50:48]------------------------- Compiled with OpenMP support (max 32 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 3.193998965423886 0.000000000000000 0.000000000000000 b -1.596999482711943 2.766084243718300 0.000000000000000 c 0.000000000000000 0.000000000000000 12.287890400000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.58301569015104 15.999 2 O 0.66666666666667 0.33333333333333 0.08301569015104 15.999 3 O 0.33333333333333 0.66666666666667 0.91698430984896 15.999 4 O 0.66666666666667 0.33333333333333 0.41698430984896 15.999 5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 7 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 8 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.775995861695543 0.000000000000000 0.000000000000000 b -6.387997930847772 11.064336974873200 0.000000000000000 c 0.000000000000000 0.000000000000000 12.287890400000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.58301569015104 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.58301569015104 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.58301569015104 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.58301569015104 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.58301569015104 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.58301569015104 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.58301569015104 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.58301569015104 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.58301569015104 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.58301569015104 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.58301569015104 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.58301569015104 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.58301569015104 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.58301569015104 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.58301569015104 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.58301569015104 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.08301569015104 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.08301569015104 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.08301569015104 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.08301569015104 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.08301569015104 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.08301569015104 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.08301569015104 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.08301569015104 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.08301569015104 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.08301569015104 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.08301569015104 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.08301569015104 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.08301569015104 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.08301569015104 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.08301569015104 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.08301569015104 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.91698430984896 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.91698430984896 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.91698430984896 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.91698430984896 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.91698430984896 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.91698430984896 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.91698430984896 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.91698430984896 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.91698430984896 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.91698430984896 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.91698430984896 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.91698430984896 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.91698430984896 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.91698430984896 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.91698430984896 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.91698430984896 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.41698430984896 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.41698430984896 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.41698430984896 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.41698430984896 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.41698430984896 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.41698430984896 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.41698430984896 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.41698430984896 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.41698430984896 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.41698430984896 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.41698430984896 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.41698430984896 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.41698430984896 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.41698430984896 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.41698430984896 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.41698430984896 15.999 > 49 65 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 65 66 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 65 67 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 65 68 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 65 69 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 65 70 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 65 71 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 65 72 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 65 73 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 65 74 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 65 75 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 65 76 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 65 77 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 65 78 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 65 79 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 65 80 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 65 81 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 81 82 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 81 83 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 81 84 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 81 85 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 81 86 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 81 87 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 81 88 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 81 89 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 81 90 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 81 91 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 81 92 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 81 93 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 81 94 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 81 95 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 81 96 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 81 97 Ag 0.16666666666667 0.08333333333333 0.25000000000000 107.868 > 97 98 Ag 0.41666666666667 0.08333333333333 0.25000000000000 107.868 > 97 99 Ag 0.66666666666667 0.08333333333333 0.25000000000000 107.868 > 97 100 Ag 0.91666666666667 0.08333333333333 0.25000000000000 107.868 > 97 101 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 97 102 Ag 0.41666666666667 0.33333333333333 0.25000000000000 107.868 > 97 103 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 97 104 Ag 0.91666666666667 0.33333333333333 0.25000000000000 107.868 > 97 105 Ag 0.16666666666667 0.58333333333333 0.25000000000000 107.868 > 97 106 Ag 0.41666666666667 0.58333333333333 0.25000000000000 107.868 > 97 107 Ag 0.66666666666667 0.58333333333333 0.25000000000000 107.868 > 97 108 Ag 0.91666666666667 0.58333333333333 0.25000000000000 107.868 > 97 109 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 97 110 Ag 0.41666666666667 0.83333333333333 0.25000000000000 107.868 > 97 111 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 97 112 Ag 0.91666666666667 0.83333333333333 0.25000000000000 107.868 > 97 113 Ag 0.08333333333333 0.16666666666667 0.75000000000000 107.868 > 113 114 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 113 115 Ag 0.58333333333333 0.16666666666667 0.75000000000000 107.868 > 113 116 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 113 117 Ag 0.08333333333333 0.41666666666667 0.75000000000000 107.868 > 113 118 Ag 0.33333333333333 0.41666666666667 0.75000000000000 107.868 > 113 119 Ag 0.58333333333333 0.41666666666667 0.75000000000000 107.868 > 113 120 Ag 0.83333333333333 0.41666666666667 0.75000000000000 107.868 > 113 121 Ag 0.08333333333333 0.66666666666667 0.75000000000000 107.868 > 113 122 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 113 123 Ag 0.58333333333333 0.66666666666667 0.75000000000000 107.868 > 113 124 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 113 125 Ag 0.08333333333333 0.91666666666667 0.75000000000000 107.868 > 113 126 Ag 0.33333333333333 0.91666666666667 0.75000000000000 107.868 > 113 127 Ag 0.58333333333333 0.91666666666667 0.75000000000000 107.868 > 113 128 Ag 0.83333333333333 0.91666666666667 0.75000000000000 107.868 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2985727 -0.0000000 0.0000000 -0.0000000 6.2985727 0.0000000 0.0000000 0.0000000 5.6911756 -------------------------- Born effective charges -------------------------- 1 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 2 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 3 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 4 O -2.4511162 -0.0000000 0.0000000 0.0000000 -2.4511162 0.0000000 0.0000000 0.0000000 -2.4994356 5 Sc 4.3731236 -0.0000000 0.0000000 -0.0000000 4.3731236 0.0000000 0.0000000 0.0000000 3.2775534 6 Sc 4.3731236 -0.0000000 0.0000000 -0.0000000 4.3731236 0.0000000 0.0000000 0.0000000 3.2775534 7 Ag 0.5291088 0.0000000 0.0000000 0.0000000 0.5291088 0.0000000 0.0000000 0.0000000 1.7213178 8 Ag 0.5291088 0.0000000 0.0000000 0.0000000 0.5291088 0.0000000 0.0000000 0.0000000 1.7213178 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (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 ... [ 18 18 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.87, Number of G-points: 291, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/111) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 111 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 1.122 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 7.176 ( 0.000 0.000 0.000) 0.000 9.169 ( 0.000 0.000 0.000) 0.000 10.015 ( 0.000 0.000 0.000) 0.000 10.015 ( 0.000 0.000 0.000) 0.000 10.350 ( 0.000 0.000 0.000) 0.000 10.350 ( 0.000 0.000 0.000) 0.000 11.591 ( 0.000 0.000 0.000) 0.000 11.591 ( 0.000 0.000 0.000) 0.000 11.906 ( 0.000 0.000 0.000) 0.000 11.906 ( 0.000 0.000 0.000) 0.000 16.319 ( 0.000 0.000 0.000) 0.000 19.059 ( 0.000 0.000 0.000) 0.000 19.479 ( 0.000 0.000 0.000) 0.000 20.127 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/111) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 13.710 7.916 0.000) 15.831 0.695 ( 27.461 15.854 0.000) 31.709 1.112 ( 36.913 21.312 0.000) 42.624 1.557 ( 31.741 18.325 0.000) 36.651 1.934 ( -0.197 -0.114 0.000) 0.227 1.938 ( 0.211 0.122 0.000) 0.244 2.062 ( 60.729 35.062 0.000) 70.124 2.984 ( 9.322 5.382 0.000) 10.764 3.234 ( 32.333 18.668 0.000) 37.335 5.315 ( 3.202 1.849 0.000) 3.698 7.122 ( -4.624 -2.670 0.000) 5.340 9.089 ( -6.934 -4.004 0.000) 8.007 10.035 ( 1.720 0.993 0.000) 1.986 10.369 ( 1.707 0.985 0.000) 1.971 10.637 ( 48.333 27.905 0.000) 55.810 11.572 ( -1.287 -0.743 0.000) 1.486 11.573 ( -1.501 -0.867 0.000) 1.733 11.885 ( -1.814 -1.047 0.000) 2.095 11.892 ( -1.233 -0.712 0.000) 1.424 16.109 ( -0.434 -0.251 0.000) 0.501 16.316 ( -0.160 -0.093 0.000) 0.185 19.003 ( -4.800 -2.771 0.000) 5.542 19.124 ( -28.953 -16.716 0.000) 33.432 20.062 ( -5.572 -3.217 0.000) 6.434 ======================= Grid point 2 (3/111) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 16.003 9.239 0.000) 18.478 1.231 ( 18.313 10.573 0.000) 21.146 1.659 ( 13.193 7.617 0.000) 15.234 1.927 ( -0.365 -0.211 0.000) 0.421 1.945 ( 0.408 0.235 0.000) 0.471 2.389 ( 37.739 21.788 0.000) 43.577 3.316 ( 19.095 11.024 0.000) 22.049 3.462 ( 54.642 31.548 0.000) 63.095 4.338 ( 58.779 33.936 0.000) 67.873 5.496 ( 15.132 8.736 0.000) 17.472 6.963 ( -9.017 -5.206 0.000) 10.412 8.851 ( -13.442 -7.761 0.000) 15.522 10.094 ( 3.327 1.921 0.000) 3.842 10.430 ( 3.496 2.019 0.000) 4.037 11.459 ( -0.887 -0.512 0.000) 1.024 11.523 ( -2.757 -1.592 0.000) 3.184 11.821 ( -3.733 -2.155 0.000) 4.311 11.849 ( -2.457 -1.418 0.000) 2.837 12.021 ( 57.591 33.250 0.000) 66.500 16.083 ( -2.097 -1.211 0.000) 2.421 16.316 ( 0.306 0.176 0.000) 0.353 18.255 ( -42.737 -24.674 0.000) 49.349 18.847 ( -8.611 -4.972 0.000) 9.943 19.876 ( -10.191 -5.884 0.000) 11.768 ======================= Grid point 3 (4/111) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 18.383 10.613 0.000) 21.226 1.554 ( 10.186 5.881 0.000) 11.761 1.854 ( 5.096 2.942 0.000) 5.885 1.919 ( -0.088 -0.051 0.000) 0.101 1.957 ( 0.571 0.330 0.000) 0.659 3.251 ( 35.968 20.766 0.000) 41.532 3.838 ( 25.013 14.441 0.000) 28.882 4.369 ( 22.017 12.711 0.000) 25.423 5.787 ( 63.528 36.678 0.000) 73.356 6.185 ( 45.141 26.062 0.000) 52.125 6.708 ( -12.563 -7.253 0.000) 14.506 8.472 ( -19.092 -11.023 0.000) 22.046 10.185 ( 4.356 2.515 0.000) 5.030 10.527 ( 4.701 2.714 0.000) 5.428 11.375 ( -4.482 -2.588 0.000) 5.176 11.450 ( -3.386 -1.955 0.000) 3.909 11.715 ( -5.251 -3.032 0.000) 6.064 11.782 ( -3.144 -1.815 0.000) 3.630 13.289 ( 48.060 27.747 0.000) 55.495 15.990 ( -6.693 -3.864 0.000) 7.728 16.337 ( 1.653 0.954 0.000) 1.909 17.278 ( -38.850 -22.430 0.000) 44.861 18.614 ( -11.305 -6.527 0.000) 13.053 19.599 ( -13.538 -7.816 0.000) 15.632 ======================= Grid point 4 (5/111) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 19.849 11.460 0.000) 22.920 1.733 ( 5.835 3.369 0.000) 6.738 1.902 ( 0.078 0.045 0.000) 0.090 1.957 ( 2.723 1.572 0.000) 3.144 1.972 ( 0.679 0.392 0.000) 0.784 4.041 ( 31.901 18.418 0.000) 36.836 4.434 ( 25.602 14.781 0.000) 29.563 4.638 ( 5.049 2.915 0.000) 5.830 6.323 ( -16.952 -9.787 0.000) 19.575 7.284 ( 61.112 35.283 0.000) 70.567 7.395 ( 52.009 30.028 0.000) 60.055 7.993 ( -18.906 -10.915 0.000) 21.830 10.288 ( 4.448 2.568 0.000) 5.136 10.638 ( 4.700 2.713 0.000) 5.427 11.277 ( -3.547 -2.048 0.000) 4.096 11.372 ( -3.275 -1.891 0.000) 3.782 11.590 ( -5.104 -2.947 0.000) 5.893 11.710 ( -2.911 -1.681 0.000) 3.362 14.200 ( 30.385 17.543 0.000) 35.085 15.731 ( -15.959 -9.214 0.000) 18.428 16.397 ( 3.566 2.059 0.000) 4.118 16.558 ( -21.956 -12.676 0.000) 25.353 18.329 ( -13.173 -7.605 0.000) 15.211 19.256 ( -15.878 -9.167 0.000) 18.335 ======================= Grid point 5 (6/111) ======================= q-point: ( 0.28 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 3.746 2.163 0.000) 4.326 1.904 ( 0.264 0.152 0.000) 0.305 1.956 ( 19.898 11.488 0.000) 22.976 1.988 ( 0.704 0.406 0.000) 0.812 2.011 ( 1.911 1.103 0.000) 2.207 4.697 ( 0.889 0.513 0.000) 1.026 4.725 ( 27.043 15.613 0.000) 31.227 5.002 ( 23.060 13.314 0.000) 26.627 5.871 ( -21.424 -12.369 0.000) 24.738 7.330 ( -26.855 -15.504 0.000) 31.009 8.649 ( 55.512 32.050 0.000) 64.100 8.765 ( 53.657 30.979 0.000) 61.958 10.387 ( 4.083 2.357 0.000) 4.714 10.741 ( 4.172 2.409 0.000) 4.818 11.232 ( 0.231 0.134 0.000) 0.267 11.299 ( -3.083 -1.780 0.000) 3.560 11.507 ( -1.264 -0.730 0.000) 1.460 11.648 ( -2.527 -1.459 0.000) 2.918 14.713 ( 14.496 8.369 0.000) 16.739 15.316 ( -17.753 -10.249 0.000) 20.499 16.210 ( -10.223 -5.902 0.000) 11.805 16.500 ( 5.156 2.977 0.000) 5.954 18.004 ( -14.932 -8.621 0.000) 17.242 18.867 ( -17.564 -10.141 0.000) 20.281 ======================= Grid point 6 (7/111) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 2.585 1.493 0.000) 2.985 1.915 ( 0.590 0.341 0.000) 0.681 2.003 ( 0.616 0.356 0.000) 0.711 2.048 ( 1.352 0.780 0.000) 1.561 2.403 ( 18.387 10.616 0.000) 21.231 4.703 ( -0.057 -0.033 0.000) 0.066 5.291 ( 21.690 12.523 0.000) 25.045 5.349 ( -23.112 -13.344 0.000) 26.688 5.491 ( 18.916 10.921 0.000) 21.842 6.679 ( -28.529 -16.471 0.000) 32.942 9.808 ( 42.808 24.715 0.000) 49.430 9.903 ( 42.002 24.250 0.000) 48.500 10.481 ( 4.149 2.396 0.000) 4.791 10.838 ( 4.353 2.513 0.000) 5.026 11.223 ( -3.647 -2.106 0.000) 4.211 11.334 ( 10.387 5.997 0.000) 11.994 11.585 ( -3.150 -1.819 0.000) 3.637 11.585 ( 9.632 5.561 0.000) 11.123 14.900 ( 2.117 1.222 0.000) 2.445 14.951 ( -13.912 -8.032 0.000) 16.064 16.025 ( -6.144 -3.547 0.000) 7.095 16.629 ( 5.821 3.361 0.000) 6.722 17.637 ( -16.596 -9.582 0.000) 19.164 18.448 ( -18.441 -10.647 0.000) 21.293 ======================= Grid point 7 (8/111) ======================= q-point: ( 0.39 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 0.628 0.362 0.000) 0.725 1.964 ( 1.762 1.017 0.000) 2.034 2.015 ( 0.395 0.228 0.000) 0.456 2.074 ( 0.935 0.540 0.000) 1.080 2.796 ( 15.189 8.770 0.000) 17.539 4.706 ( 0.542 0.313 0.000) 0.625 4.831 ( -20.676 -11.937 0.000) 23.874 5.725 ( 15.540 8.972 0.000) 17.944 5.871 ( 13.619 7.863 0.000) 15.726 6.039 ( -25.943 -14.978 0.000) 29.957 10.551 ( 20.800 12.009 0.000) 24.018 10.584 ( 4.798 2.770 0.000) 5.540 10.588 ( 16.679 9.630 0.000) 19.260 10.949 ( 5.252 3.032 0.000) 6.064 11.125 ( -4.826 -2.786 0.000) 5.572 11.496 ( -4.611 -2.662 0.000) 5.325 11.810 ( 30.172 17.420 0.000) 34.840 12.021 ( 27.767 16.031 0.000) 32.063 14.640 ( -13.641 -7.876 0.000) 15.752 14.833 ( -7.505 -4.333 0.000) 8.666 15.922 ( -2.773 -1.601 0.000) 3.202 16.768 ( 6.133 3.541 0.000) 7.082 17.247 ( -16.546 -9.553 0.000) 19.105 18.026 ( -17.510 -10.109 0.000) 20.219 ======================= Grid point 8 (9/111) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 0.377 0.218 0.000) 0.436 1.997 ( 1.057 0.610 0.000) 1.220 2.021 ( 0.043 0.025 0.000) 0.050 2.091 ( 0.507 0.293 0.000) 0.585 3.088 ( 9.403 5.429 0.000) 10.858 4.434 ( -12.623 -7.288 0.000) 14.576 4.737 ( 2.237 1.292 0.000) 2.583 5.515 ( -18.083 -10.440 0.000) 20.880 6.003 ( 8.237 4.756 0.000) 9.511 6.114 ( 7.213 4.164 0.000) 8.328 10.704 ( 5.390 3.112 0.000) 6.224 10.805 ( 4.618 2.666 0.000) 5.333 10.850 ( 7.091 4.094 0.000) 8.188 11.002 ( -5.608 -3.238 0.000) 6.476 11.081 ( 6.076 3.508 0.000) 7.016 11.373 ( -5.869 -3.389 0.000) 6.777 12.550 ( 29.115 16.809 0.000) 33.619 12.744 ( 30.838 17.804 0.000) 35.608 14.290 ( -16.542 -9.551 0.000) 19.101 14.583 ( -12.665 -7.312 0.000) 14.624 15.893 ( -0.024 -0.014 0.000) 0.027 16.907 ( -11.643 -6.722 0.000) 13.444 16.912 ( 6.043 3.489 0.000) 6.978 17.662 ( -13.028 -7.522 0.000) 15.044 ======================= Grid point 9 (10/111) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 0.000 0.000 0.000) 0.000 2.012 ( -0.000 -0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 10.802 ( 0.000 0.000 0.000) 0.000 10.855 ( 0.000 0.000 0.000) 0.000 10.900 ( -0.000 -0.000 0.000) 0.000 10.929 ( 0.000 0.000 0.000) 0.000 11.213 ( 0.000 0.000 0.000) 0.000 11.242 ( -0.000 -0.000 0.000) 0.000 12.944 ( 0.000 0.000 0.000) 0.000 13.209 ( 0.000 0.000 0.000) 0.000 14.004 ( 0.000 0.000 0.000) 0.000 14.386 ( 0.000 0.000 0.000) 0.000 15.898 ( 0.000 0.000 0.000) 0.000 16.762 ( 0.000 0.000 0.000) 0.000 17.002 ( 0.000 0.000 0.000) 0.000 17.488 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 20 (11/111) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 8.816 15.270 0.000) 17.633 1.120 ( 12.435 21.538 0.000) 24.870 1.562 ( 10.193 17.654 0.000) 20.385 1.929 ( -0.196 -0.340 0.000) 0.392 1.943 ( 0.199 0.345 0.000) 0.399 2.179 ( 22.644 39.221 0.000) 45.288 3.092 ( 33.725 58.414 0.000) 67.451 3.217 ( 10.342 17.913 0.000) 20.684 3.974 ( 30.713 53.197 0.000) 61.427 5.418 ( 5.786 10.021 0.000) 11.571 7.013 ( -4.699 -8.139 0.000) 9.398 8.925 ( -7.064 -12.235 0.000) 14.127 10.084 ( 2.164 3.748 0.000) 4.328 10.413 ( 1.932 3.346 0.000) 3.863 11.445 ( 10.413 18.036 0.000) 20.826 11.526 ( -1.893 -3.278 0.000) 3.785 11.690 ( 23.060 39.941 0.000) 46.120 11.853 ( -1.695 -2.935 0.000) 3.389 11.855 ( -1.289 -2.233 0.000) 2.578 16.094 ( -0.846 -1.466 0.000) 1.693 16.315 ( 0.039 0.067 0.000) 0.078 18.515 ( -23.671 -41.000 0.000) 47.343 18.897 ( -4.492 -7.781 0.000) 8.985 19.936 ( -5.254 -9.100 0.000) 10.508 ======================= Grid point 21 (12/111) ======================= q-point: ( 0.11 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 13.323 15.147 0.000) 20.173 1.476 ( 8.850 11.895 0.000) 14.826 1.804 ( 5.451 6.281 0.000) 8.316 1.921 ( -0.267 -0.375 0.000) 0.461 1.952 ( 0.391 0.399 0.000) 0.559 3.013 ( 26.790 37.909 0.000) 46.420 3.684 ( 17.311 25.172 0.000) 30.550 4.116 ( 26.993 28.436 0.000) 39.208 5.231 ( 48.802 52.647 0.000) 71.787 5.844 ( 25.669 28.266 0.000) 38.182 6.799 ( -8.684 -11.070 0.000) 14.070 8.607 ( -12.761 -16.332 0.000) 20.727 10.177 ( 2.647 6.005 0.000) 6.562 10.501 ( 3.244 5.031 0.000) 5.986 11.428 ( -4.394 -2.665 0.000) 5.139 11.467 ( -1.379 -3.253 0.000) 3.533 11.764 ( -4.223 -3.915 0.000) 5.759 11.806 ( -1.826 -2.326 0.000) 2.958 12.858 ( 40.857 45.706 0.000) 61.305 16.039 ( -3.202 -3.331 0.000) 4.620 16.325 ( 0.796 0.747 0.000) 1.092 17.605 ( -31.953 -37.624 0.000) 49.362 18.699 ( -7.914 -9.637 0.000) 12.470 19.705 ( -9.455 -11.047 0.000) 14.541 ======================= Grid point 22 (13/111) ======================= q-point: ( 0.17 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 16.286 15.138 0.000) 22.235 1.684 ( 5.274 6.284 0.000) 8.204 1.903 ( 0.423 1.055 0.000) 1.136 1.929 ( 2.378 1.787 0.000) 2.975 1.964 ( 0.566 0.406 0.000) 0.696 3.834 ( 24.408 35.783 0.000) 43.315 4.278 ( 18.756 28.632 0.000) 34.228 4.563 ( 8.671 6.561 0.000) 10.874 6.450 ( -5.090 -4.197 0.000) 6.597 6.679 ( 47.009 36.811 0.000) 59.707 6.865 ( 46.531 40.368 0.000) 61.601 8.163 ( -17.138 -19.316 0.000) 25.823 10.289 ( 2.272 7.507 0.000) 7.843 10.619 ( 3.395 6.312 0.000) 7.167 11.318 ( -4.283 -3.382 0.000) 5.457 11.407 ( -2.443 -1.792 0.000) 3.030 11.635 ( -5.023 -5.162 0.000) 7.203 11.749 ( -2.561 -1.090 0.000) 2.783 13.875 ( 31.860 28.767 0.000) 42.926 15.886 ( -10.099 -6.226 0.000) 11.864 16.363 ( 2.396 1.649 0.000) 2.909 16.764 ( -24.220 -27.245 0.000) 36.454 18.436 ( -10.157 -11.188 0.000) 15.111 19.394 ( -12.466 -12.473 0.000) 17.635 ======================= Grid point 23 (14/111) ======================= q-point: ( 0.22 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 17.765 14.602 0.000) 22.996 1.805 ( 3.460 3.297 0.000) 4.780 1.906 ( 0.002 0.410 0.000) 0.410 1.979 ( 0.695 0.370 0.000) 0.787 1.990 ( 1.983 1.689 0.000) 2.604 4.554 ( 17.699 27.679 0.000) 32.854 4.696 ( 4.609 6.874 0.000) 8.276 4.878 ( 16.417 28.388 0.000) 32.794 6.070 ( -16.986 -14.681 0.000) 22.451 7.566 ( -19.621 -17.878 0.000) 26.544 8.039 ( 54.220 39.076 0.000) 66.834 8.185 ( 49.362 34.511 0.000) 60.230 10.400 ( 1.367 8.127 0.000) 8.242 10.737 ( 2.399 7.026 0.000) 7.425 11.227 ( -2.058 -2.971 0.000) 3.614 11.352 ( -2.874 0.139 0.000) 2.877 11.506 ( -3.017 -5.345 0.000) 6.138 11.700 ( -2.816 0.686 0.000) 2.898 14.533 ( 18.863 14.901 0.000) 24.039 15.543 ( -18.781 -8.818 0.000) 20.748 16.272 ( -9.055 -15.444 0.000) 17.903 16.443 ( 4.350 2.399 0.000) 4.968 18.125 ( -11.695 -12.753 0.000) 17.303 19.027 ( -14.548 -13.613 0.000) 19.924 ======================= Grid point 24 (15/111) ======================= q-point: ( 0.28 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 2.331 0.782 0.000) 2.459 1.920 ( 0.632 1.599 0.000) 1.719 1.995 ( 0.709 0.295 0.000) 0.768 2.033 ( 1.392 1.105 0.000) 1.777 2.207 ( 17.623 13.353 0.000) 22.111 4.689 ( 0.885 -0.648 0.000) 1.097 5.209 ( 14.296 31.155 0.000) 34.278 5.355 ( 6.150 10.455 0.000) 12.130 5.646 ( -13.945 1.149 0.000) 13.992 6.956 ( -24.841 -21.046 0.000) 32.558 9.294 ( 47.788 31.619 0.000) 57.301 9.392 ( 47.151 30.778 0.000) 56.308 10.502 ( 0.885 8.656 0.000) 8.701 10.844 ( 1.543 7.658 0.000) 7.812 11.200 ( 1.936 -2.316 0.000) 3.019 11.319 ( -1.606 2.914 0.000) 3.327 11.455 ( 3.442 -3.931 0.000) 5.225 11.667 ( -2.764 2.922 0.000) 4.023 14.851 ( 6.839 5.093 0.000) 8.527 15.144 ( -16.924 -6.724 0.000) 18.211 16.049 ( -3.762 -9.723 0.000) 10.426 16.558 ( 5.720 2.695 0.000) 6.323 17.773 ( -13.100 -14.275 0.000) 19.375 18.620 ( -15.875 -14.407 0.000) 21.437 ======================= Grid point 25 (16/111) ======================= q-point: ( 0.33 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 1.477 -0.562 0.000) 1.580 1.956 ( 1.124 2.001 0.000) 2.295 2.009 ( 0.600 0.227 0.000) 0.642 2.063 ( 1.027 0.646 0.000) 1.213 2.625 ( 15.801 11.405 0.000) 19.487 4.690 ( 0.605 -0.999 0.000) 1.168 5.019 ( -17.979 -17.990 0.000) 25.434 5.701 ( 8.236 25.779 0.000) 27.062 5.904 ( 4.599 28.717 0.000) 29.083 6.322 ( -24.531 -16.735 0.000) 29.695 10.257 ( 30.568 19.408 0.000) 36.209 10.304 ( 25.809 13.796 0.000) 29.265 10.632 ( 3.126 13.320 0.000) 13.682 10.953 ( 1.775 8.826 0.000) 9.003 11.189 ( -2.821 -0.248 0.000) 2.832 11.489 ( 19.287 8.525 0.000) 21.087 11.516 ( 2.346 -2.441 0.000) 3.386 11.757 ( 13.428 8.967 0.000) 16.147 14.816 ( -14.589 -5.593 0.000) 15.624 14.896 ( -3.170 -1.538 0.000) 3.524 15.924 ( -1.518 -6.029 0.000) 6.217 16.690 ( 6.320 2.744 0.000) 6.890 17.388 ( -13.906 -14.987 0.000) 20.445 18.195 ( -15.997 -14.351 0.000) 21.491 ======================= Grid point 26 (17/111) ======================= q-point: ( 0.39 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 1.199 -0.856 0.000) 1.473 1.991 ( 0.818 1.318 0.000) 1.552 2.019 ( 0.313 0.236 0.000) 0.392 2.082 ( 0.739 0.230 0.000) 0.774 2.971 ( 11.861 8.586 0.000) 14.642 4.564 ( -14.331 -14.060 0.000) 20.076 4.701 ( 1.886 -0.695 0.000) 2.010 5.683 ( -16.640 -16.716 0.000) 23.586 6.120 ( -2.451 26.628 0.000) 26.741 6.216 ( -0.833 25.922 0.000) 25.935 10.581 ( 7.246 -0.932 0.000) 7.306 10.723 ( 11.646 5.113 0.000) 12.718 10.841 ( 1.751 12.779 0.000) 12.899 11.085 ( 2.235 10.068 0.000) 10.313 11.117 ( -6.330 2.530 0.000) 6.817 11.463 ( -5.349 -0.018 0.000) 5.349 12.129 ( 35.202 13.034 0.000) 37.538 12.328 ( 33.561 13.230 0.000) 36.074 14.493 ( -16.121 -6.731 0.000) 17.470 14.730 ( -11.028 -5.370 0.000) 12.266 15.874 ( 0.725 -2.844 0.000) 2.935 16.832 ( 6.717 2.920 0.000) 7.324 17.012 ( -11.866 -13.467 0.000) 17.949 17.794 ( -13.699 -12.720 0.000) 18.694 ======================= Grid point 27 (18/111) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 0.899 -1.140 0.000) 1.452 2.010 ( 0.332 0.476 0.000) 0.580 2.024 ( -0.142 0.421 0.000) 0.444 2.093 ( 0.389 -0.141 0.000) 0.414 3.184 ( 4.388 4.090 0.000) 5.999 4.284 ( -4.405 -7.312 0.000) 8.537 4.743 ( 3.104 -0.835 0.000) 3.214 5.304 ( -7.904 -9.785 0.000) 12.579 6.296 ( -8.127 23.532 0.000) 24.896 6.384 ( -7.872 22.192 0.000) 23.547 10.657 ( 5.504 -5.508 0.000) 7.787 10.868 ( 4.585 -1.663 0.000) 4.877 10.949 ( -1.279 9.683 0.000) 9.767 11.033 ( -7.654 5.768 0.000) 9.584 11.224 ( 2.203 9.566 0.000) 9.816 11.353 ( -7.893 1.645 0.000) 8.063 12.753 ( 21.866 2.105 0.000) 21.967 12.984 ( 25.246 4.043 0.000) 25.568 14.138 ( -15.118 -3.913 0.000) 15.616 14.472 ( -10.224 -2.503 0.000) 10.526 15.878 ( 1.502 -1.358 0.000) 2.025 16.753 ( -3.747 -8.321 0.000) 9.126 16.969 ( 4.842 2.116 0.000) 5.284 17.501 ( -6.091 -8.302 0.000) 10.297 ======================= Grid point 39 (19/111) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 10.891 18.864 0.000) 21.782 1.671 ( 4.352 7.538 0.000) 8.704 1.908 ( 2.395 4.149 0.000) 4.790 1.913 ( -0.177 -0.306 0.000) 0.353 1.961 ( 0.306 0.529 0.000) 0.611 3.823 ( 23.769 41.170 0.000) 47.539 4.277 ( 18.683 32.359 0.000) 37.365 4.508 ( 6.602 11.435 0.000) 13.204 6.381 ( 34.900 60.449 0.000) 69.801 6.526 ( -9.143 -15.836 0.000) 18.286 6.654 ( 29.066 50.344 0.000) 58.133 8.211 ( -13.081 -22.657 0.000) 26.162 10.316 ( 4.263 7.384 0.000) 8.526 10.625 ( 4.022 6.966 0.000) 8.044 11.344 ( -2.991 -5.180 0.000) 5.982 11.417 ( -1.062 -1.839 0.000) 2.124 11.656 ( -3.864 -6.693 0.000) 7.729 11.767 ( -0.929 -1.609 0.000) 1.858 13.732 ( 22.704 39.325 0.000) 45.408 15.944 ( -3.689 -6.389 0.000) 7.377 16.350 ( 1.104 1.913 0.000) 2.209 16.840 ( -20.976 -36.331 0.000) 41.951 18.466 ( -7.714 -13.362 0.000) 15.429 19.440 ( -8.750 -15.155 0.000) 17.500 ======================= Grid point 40 (20/111) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 13.784 17.931 0.000) 22.616 1.788 ( 2.716 3.944 0.000) 4.788 1.910 ( -0.014 0.347 0.000) 0.347 1.973 ( 0.546 0.570 0.000) 0.790 1.977 ( 1.740 2.263 0.000) 2.855 4.600 ( 11.213 27.781 0.000) 29.958 4.669 ( 11.638 15.557 0.000) 19.428 4.928 ( 16.355 33.864 0.000) 37.606 6.171 ( -12.436 -16.088 0.000) 20.334 7.619 ( 42.727 49.661 0.000) 65.512 7.673 ( -5.825 -3.014 0.000) 6.558 7.798 ( 28.469 25.514 0.000) 38.229 10.460 ( 2.709 8.749 0.000) 9.159 10.769 ( 3.478 8.247 0.000) 8.950 11.242 ( -3.060 -3.732 0.000) 4.826 11.388 ( -1.184 -0.202 0.000) 1.201 11.511 ( -4.358 -6.853 0.000) 8.122 11.741 ( -1.173 0.210 0.000) 1.192 14.393 ( 17.447 22.055 0.000) 28.122 15.751 ( -12.223 -7.018 0.000) 14.094 16.233 ( -11.134 -24.652 0.000) 27.050 16.405 ( 2.659 2.527 0.000) 3.668 18.168 ( -9.860 -15.288 0.000) 18.192 19.103 ( -11.593 -16.374 0.000) 20.063 ======================= Grid point 41 (21/111) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 1.661 1.136 0.000) 2.012 1.924 ( 0.641 1.536 0.000) 1.664 1.986 ( 0.592 0.336 0.000) 0.681 2.023 ( 1.281 1.473 0.000) 1.952 2.069 ( 15.117 16.302 0.000) 22.232 4.672 ( 0.635 0.084 0.000) 0.640 5.340 ( 14.157 39.667 0.000) 42.118 5.397 ( 1.703 8.507 0.000) 8.676 5.881 ( -6.053 9.896 0.000) 11.601 7.124 ( -20.449 -23.800 0.000) 31.378 8.832 ( 44.283 39.540 0.000) 59.367 8.936 ( 43.240 38.446 0.000) 57.860 10.581 ( 1.233 8.692 0.000) 8.779 10.903 ( 2.070 8.797 0.000) 9.038 11.176 ( -1.246 -1.332 0.000) 1.824 11.373 ( -1.381 1.728 0.000) 2.212 11.391 ( -1.464 -5.471 0.000) 5.664 11.731 ( -1.408 2.187 0.000) 2.601 14.781 ( 9.115 9.574 0.000) 13.219 15.396 ( -18.498 -5.757 0.000) 19.373 15.955 ( -0.371 -15.664 0.000) 15.669 16.493 ( 4.445 2.660 0.000) 5.179 17.821 ( -11.144 -17.335 0.000) 20.608 18.714 ( -13.436 -17.347 0.000) 21.942 ======================= Grid point 42 (22/111) ======================= q-point: ( 0.28 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 1.237 -0.407 0.000) 1.302 1.958 ( 0.991 1.931 0.000) 2.170 2.000 ( 0.654 0.222 0.000) 0.690 2.053 ( 0.916 0.825 0.000) 1.233 2.485 ( 14.822 14.094 0.000) 20.454 4.672 ( 0.203 -1.027 0.000) 1.047 5.107 ( -14.749 -20.246 0.000) 25.048 5.884 ( 4.924 29.011 0.000) 29.426 6.213 ( 2.276 39.884 0.000) 39.949 6.560 ( -19.524 -11.939 0.000) 22.886 9.901 ( 36.842 28.452 0.000) 46.550 9.973 ( 34.380 26.310 0.000) 43.292 10.703 ( 3.874 10.360 0.000) 11.061 11.026 ( 1.950 9.482 0.000) 9.681 11.181 ( 1.968 1.272 0.000) 2.343 11.380 ( 5.650 -2.787 0.000) 6.299 11.386 ( 1.204 3.375 0.000) 3.583 11.742 ( -0.135 4.176 0.000) 4.179 14.917 ( 0.564 1.657 0.000) 1.750 15.042 ( -16.715 -3.693 0.000) 17.118 15.842 ( 1.749 -10.262 0.000) 10.410 16.609 ( 5.765 2.416 0.000) 6.251 17.438 ( -11.778 -18.801 0.000) 22.185 18.296 ( -14.179 -17.625 0.000) 22.620 ======================= Grid point 43 (23/111) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 1.212 -1.028 0.000) 1.589 1.991 ( 0.741 1.370 0.000) 1.558 2.013 ( 0.643 0.272 0.000) 0.698 2.072 ( 0.680 0.264 0.000) 0.730 2.856 ( 12.712 11.394 0.000) 17.071 4.646 ( -14.116 -18.793 0.000) 23.504 4.667 ( 0.774 -1.293 0.000) 1.507 5.779 ( -15.212 -18.928 0.000) 24.283 6.538 ( -5.435 38.597 0.000) 38.977 6.612 ( -4.001 40.918 0.000) 41.113 10.464 ( 7.411 3.664 0.000) 8.268 10.570 ( 15.466 11.607 0.000) 19.337 10.963 ( 3.672 17.257 0.000) 17.643 11.172 ( 1.835 12.177 0.000) 12.315 11.233 ( -1.686 4.623 0.000) 4.920 11.498 ( 4.519 0.801 0.000) 4.589 11.648 ( 28.153 6.372 0.000) 28.865 11.924 ( 20.243 6.906 0.000) 21.389 14.723 ( -16.408 -3.461 0.000) 16.769 14.850 ( -7.232 -2.473 0.000) 7.643 15.802 ( 2.804 -5.735 0.000) 6.384 16.740 ( 6.673 2.250 0.000) 7.043 17.048 ( -10.891 -18.518 0.000) 21.483 17.881 ( -13.222 -16.567 0.000) 21.197 ======================= Grid point 44 (24/111) ======================= q-point: ( 0.39 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 1.140 -1.471 0.000) 1.861 2.009 ( 0.324 0.474 0.000) 0.574 2.027 ( 0.376 0.589 0.000) 0.698 2.083 ( 0.511 -0.218 0.000) 0.556 3.136 ( 7.745 7.756 0.000) 10.961 4.285 ( -7.577 -13.287 0.000) 15.296 4.681 ( 2.388 -1.305 0.000) 2.722 5.341 ( -11.318 -16.598 0.000) 20.089 6.804 ( -11.702 40.096 0.000) 41.768 6.878 ( -11.961 39.021 0.000) 40.813 10.533 ( 3.199 -3.480 0.000) 4.727 10.776 ( 4.802 0.875 0.000) 4.881 11.105 ( -2.689 13.166 0.000) 13.438 11.218 ( -5.873 6.880 0.000) 9.046 11.313 ( 0.498 11.663 0.000) 11.674 11.501 ( -5.037 3.607 0.000) 6.196 12.282 ( 32.525 1.017 0.000) 32.541 12.496 ( 32.478 1.811 0.000) 32.529 14.397 ( -17.307 -1.501 0.000) 17.372 14.650 ( -11.673 -1.595 0.000) 11.781 15.817 ( 3.319 -2.742 0.000) 4.305 16.720 ( -6.015 -15.293 0.000) 16.433 16.885 ( 7.112 2.338 0.000) 7.486 17.525 ( -9.318 -13.820 0.000) 16.668 ======================= Grid point 45 (25/111) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 0.989 -1.713 0.000) 1.978 2.014 ( -0.025 0.043 0.000) 0.050 2.034 ( -0.247 0.428 0.000) 0.495 2.086 ( 0.296 -0.513 0.000) 0.592 3.249 ( -1.352 2.342 0.000) 2.704 4.148 ( 3.532 -6.118 0.000) 7.065 4.706 ( 1.518 -2.630 0.000) 3.037 5.138 ( 3.831 -6.636 0.000) 7.662 6.906 ( -20.804 36.033 0.000) 41.608 6.971 ( -20.301 35.163 0.000) 40.603 10.541 ( 3.104 -5.376 0.000) 6.208 10.817 ( 1.552 -2.688 0.000) 3.104 11.162 ( -6.190 10.721 0.000) 12.380 11.184 ( -4.984 8.632 0.000) 9.967 11.417 ( -4.037 6.993 0.000) 8.075 11.432 ( -4.380 7.586 0.000) 8.759 12.605 ( 9.551 -16.543 0.000) 19.102 12.843 ( 10.257 -17.765 0.000) 20.514 14.198 ( -5.666 9.815 0.000) 11.333 14.513 ( -3.717 6.439 0.000) 7.435 15.838 ( 1.564 -2.709 0.000) 3.128 16.581 ( 5.036 -8.723 0.000) 10.072 16.987 ( 0.450 -0.780 0.000) 0.901 17.344 ( 3.876 -6.713 0.000) 7.752 ======================= Grid point 59 (26/111) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.876 1.517 0.000) 1.752 1.927 ( 0.786 1.361 0.000) 1.572 1.982 ( 0.288 0.499 0.000) 0.576 2.018 ( 11.071 19.176 0.000) 22.142 2.019 ( 1.018 1.763 0.000) 2.036 4.668 ( 0.206 0.357 0.000) 0.412 5.429 ( 1.974 3.420 0.000) 3.949 5.430 ( 21.828 37.807 0.000) 43.656 5.998 ( 6.227 10.786 0.000) 12.454 7.185 ( -15.274 -26.456 0.000) 30.549 8.629 ( 29.097 50.397 0.000) 58.193 8.738 ( 28.325 49.061 0.000) 56.651 10.614 ( 3.525 6.105 0.000) 7.049 10.930 ( 4.222 7.313 0.000) 8.445 11.188 ( -0.703 -1.217 0.000) 1.406 11.381 ( -3.136 -5.433 0.000) 6.273 11.394 ( 0.416 0.721 0.000) 0.832 11.755 ( 0.610 1.057 0.000) 1.220 14.746 ( 7.495 12.982 0.000) 14.991 15.590 ( -6.152 -10.655 0.000) 12.304 15.819 ( -8.443 -14.624 0.000) 16.886 16.466 ( 2.103 3.642 0.000) 4.205 17.829 ( -10.604 -18.367 0.000) 21.208 18.743 ( -11.107 -19.239 0.000) 22.215 ======================= Grid point 60 (27/111) ======================= q-point: ( 0.22 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 0.525 -0.052 0.000) 0.528 1.960 ( 0.988 1.782 0.000) 2.037 1.993 ( 0.422 0.333 0.000) 0.538 2.048 ( 0.730 1.007 0.000) 1.244 2.403 ( 12.161 16.770 0.000) 20.715 4.664 ( -0.230 -0.805 0.000) 0.838 5.139 ( -13.062 -21.245 0.000) 24.939 6.039 ( 6.316 19.332 0.000) 20.338 6.516 ( 12.066 39.593 0.000) 41.391 6.741 ( -9.077 -4.236 0.000) 10.017 9.615 ( 31.950 38.041 0.000) 49.679 9.703 ( 31.103 37.496 0.000) 48.717 10.702 ( 2.443 2.697 0.000) 3.639 11.047 ( 2.678 3.962 0.000) 4.782 11.201 ( 0.408 4.090 0.000) 4.110 11.324 ( 0.346 0.145 0.000) 0.375 11.413 ( 0.040 2.064 0.000) 2.064 11.780 ( 0.194 2.558 0.000) 2.566 14.918 ( 2.544 4.237 0.000) 4.942 15.300 ( -15.856 -4.629 0.000) 16.518 15.669 ( 3.777 -11.718 0.000) 12.312 16.551 ( 3.683 3.123 0.000) 4.829 17.440 ( -11.487 -20.310 0.000) 23.333 18.340 ( -12.537 -19.670 0.000) 23.326 ======================= Grid point 61 (28/111) ======================= q-point: ( 0.28 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 0.662 -0.787 0.000) 1.028 1.992 ( 0.735 1.343 0.000) 1.531 2.005 ( 0.639 0.289 0.000) 0.702 2.065 ( 0.483 0.363 0.000) 0.604 2.768 ( 11.750 13.973 0.000) 18.257 4.649 ( -0.111 -1.285 0.000) 1.290 4.683 ( -13.471 -21.265 0.000) 25.173 5.833 ( -14.568 -21.784 0.000) 26.206 6.996 ( 2.524 42.621 0.000) 42.696 7.082 ( 3.014 45.360 0.000) 45.460 10.409 ( 9.884 15.871 0.000) 18.697 10.421 ( 21.156 22.984 0.000) 31.239 10.894 ( 20.526 8.956 0.000) 22.395 11.163 ( 10.159 2.650 0.000) 10.499 11.271 ( 0.736 7.306 0.000) 7.343 11.389 ( 3.701 4.844 0.000) 6.096 11.443 ( 2.009 2.106 0.000) 2.911 11.819 ( 1.801 3.010 0.000) 3.507 14.930 ( -3.250 0.079 0.000) 3.251 14.987 ( -16.250 -1.898 0.000) 16.360 15.660 ( 5.592 -7.391 0.000) 9.268 16.656 ( 5.230 2.331 0.000) 5.726 17.034 ( -10.858 -21.066 0.000) 23.700 17.925 ( -12.426 -18.921 0.000) 22.636 ======================= Grid point 62 (29/111) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.812 -1.324 0.000) 1.553 2.008 ( 0.307 0.357 0.000) 0.471 2.024 ( 0.758 0.716 0.000) 1.043 2.073 ( 0.337 -0.195 0.000) 0.389 3.079 ( 9.246 10.778 0.000) 14.200 4.281 ( -9.522 -17.084 0.000) 19.559 4.639 ( 0.782 -1.435 0.000) 1.634 5.362 ( -12.694 -20.735 0.000) 24.313 7.430 ( -6.824 47.971 0.000) 48.454 7.509 ( -8.020 47.517 0.000) 48.189 10.492 ( -1.256 -0.124 0.000) 1.262 10.736 ( 2.957 5.567 0.000) 6.304 11.272 ( 0.464 12.846 0.000) 12.854 11.359 ( -1.426 7.471 0.000) 7.606 11.406 ( 4.113 10.129 0.000) 10.932 11.544 ( 6.421 3.418 0.000) 7.274 11.701 ( 30.644 -2.325 0.000) 30.732 11.990 ( 20.208 -1.454 0.000) 20.260 14.698 ( -16.620 1.799 0.000) 16.717 14.825 ( -8.463 0.685 0.000) 8.490 15.704 ( 5.773 -3.927 0.000) 6.982 16.660 ( -7.686 -19.750 0.000) 21.193 16.781 ( 6.817 1.805 0.000) 7.052 17.543 ( -10.382 -16.702 0.000) 19.666 ======================= Grid point 63 (30/111) ======================= q-point: ( 0.39 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.922 -1.626 0.000) 1.869 2.014 ( 0.121 0.086 0.000) 0.148 2.039 ( 0.230 0.456 0.000) 0.511 2.074 ( 0.334 -0.575 0.000) 0.665 3.279 ( 2.833 6.333 0.000) 6.938 4.042 ( -1.137 -10.692 0.000) 10.753 4.650 ( 2.012 -1.675 0.000) 2.617 5.034 ( -3.347 -13.591 0.000) 13.997 7.685 ( -19.144 46.543 0.000) 50.327 7.742 ( -19.611 45.906 0.000) 49.919 10.461 ( 0.546 -3.328 0.000) 3.373 10.779 ( 0.671 -0.159 0.000) 0.689 11.339 ( -3.446 9.032 0.000) 9.667 11.375 ( -5.190 8.934 0.000) 10.332 11.524 ( -0.348 8.720 0.000) 8.727 11.591 ( -4.020 4.951 0.000) 6.378 12.134 ( 24.073 -15.879 0.000) 28.838 12.348 ( 23.915 -16.676 0.000) 29.155 14.478 ( -13.601 9.841 0.000) 16.788 14.696 ( -8.613 6.199 0.000) 10.612 15.765 ( 4.044 -2.443 0.000) 4.725 16.408 ( 0.546 -15.621 0.000) 15.631 16.925 ( 6.874 1.607 0.000) 7.059 17.251 ( -4.676 -13.189 0.000) 13.994 ======================= Grid point 78 (31/111) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -0.187 -0.324 0.000) 0.374 1.992 ( 0.831 1.439 0.000) 1.661 2.000 ( 0.206 0.357 0.000) 0.413 2.063 ( 0.276 0.478 0.000) 0.552 2.735 ( 9.287 16.086 0.000) 18.574 4.644 ( -0.639 -1.107 0.000) 1.279 4.692 ( -12.828 -22.218 0.000) 25.655 5.850 ( -13.497 -23.377 0.000) 26.993 7.206 ( 20.528 35.555 0.000) 41.056 7.305 ( 21.784 37.732 0.000) 43.569 10.339 ( 19.094 33.071 0.000) 38.188 10.422 ( 18.918 32.766 0.000) 37.835 10.702 ( -0.737 -1.277 0.000) 1.474 11.057 ( -0.518 -0.897 0.000) 1.036 11.317 ( 3.704 6.416 0.000) 7.409 11.404 ( 3.576 6.194 0.000) 7.152 11.449 ( 0.832 1.441 0.000) 1.664 11.825 ( 1.001 1.733 0.000) 2.001 14.960 ( 0.126 0.218 0.000) 0.252 15.164 ( -5.300 -9.180 0.000) 10.601 15.532 ( -1.059 -1.834 0.000) 2.118 16.620 ( 2.161 3.742 0.000) 4.321 17.020 ( -12.198 -21.127 0.000) 24.395 17.937 ( -11.549 -20.003 0.000) 23.097 ======================= Grid point 79 (32/111) ======================= q-point: ( 0.28 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 0.078 -0.898 0.000) 0.902 2.007 ( 0.221 0.306 0.000) 0.377 2.018 ( 0.734 0.914 0.000) 1.172 2.068 ( 0.091 -0.099 0.000) 0.134 3.040 ( 8.742 13.011 0.000) 15.675 4.276 ( -10.617 -18.712 0.000) 21.514 4.622 ( -0.307 -1.297 0.000) 1.333 5.369 ( -13.263 -22.721 0.000) 26.308 7.896 ( 10.295 44.960 0.000) 46.124 7.996 ( 9.165 44.746 0.000) 45.675 10.595 ( -8.005 3.672 0.000) 8.807 10.811 ( 0.241 15.543 0.000) 15.545 11.071 ( 27.241 7.253 0.000) 28.190 11.155 ( 19.872 -2.414 0.000) 20.018 11.431 ( 0.790 7.461 0.000) 7.503 11.470 ( 0.401 1.207 0.000) 1.271 11.529 ( 2.548 7.421 0.000) 7.846 11.848 ( 0.891 -0.324 0.000) 0.948 14.938 ( -2.988 1.103 0.000) 3.185 14.970 ( -10.856 0.509 0.000) 10.867 15.556 ( 5.519 -2.952 0.000) 6.259 16.608 ( -10.293 -20.926 0.000) 23.320 16.703 ( 3.987 2.404 0.000) 4.656 17.551 ( -10.530 -17.880 0.000) 20.750 ======================= Grid point 80 (33/111) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 0.390 -1.251 0.000) 1.311 2.013 ( 0.160 0.210 0.000) 0.264 2.036 ( 0.534 0.506 0.000) 0.736 2.065 ( 0.044 -0.533 0.000) 0.534 3.283 ( 5.520 9.372 0.000) 10.877 3.975 ( -4.903 -13.031 0.000) 13.923 4.611 ( 0.679 -1.313 0.000) 1.478 4.976 ( -7.676 -17.213 0.000) 18.847 8.419 ( -6.221 49.687 0.000) 50.075 8.489 ( -7.858 49.306 0.000) 49.928 10.479 ( -5.918 -0.895 0.000) 5.985 10.814 ( -4.437 2.540 0.000) 5.113 11.464 ( -1.880 4.197 0.000) 4.599 11.504 ( 16.776 -3.865 0.000) 17.216 11.509 ( 8.129 0.790 0.000) 8.167 11.524 ( 16.660 -7.525 0.000) 18.281 11.637 ( 2.107 5.930 0.000) 6.293 11.863 ( 6.717 -8.627 0.000) 10.934 14.819 ( -12.326 10.216 0.000) 16.009 14.892 ( -5.834 5.824 0.000) 8.244 15.643 ( 7.037 -2.237 0.000) 7.384 16.264 ( -4.964 -19.509 0.000) 20.131 16.812 ( 6.611 1.303 0.000) 6.739 17.226 ( -7.891 -14.528 0.000) 16.532 ======================= Grid point 81 (34/111) ======================= q-point: ( 0.39 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 0.724 -1.254 0.000) 1.448 2.015 ( -0.055 0.095 0.000) 0.110 2.045 ( -0.072 0.125 0.000) 0.144 2.062 ( 0.357 -0.618 0.000) 0.713 3.386 ( -2.438 4.222 0.000) 4.875 3.864 ( 3.969 -6.874 0.000) 7.937 4.616 ( 0.943 -1.633 0.000) 1.886 4.808 ( 5.029 -8.711 0.000) 10.058 8.625 ( -26.262 45.487 0.000) 52.524 8.675 ( -26.311 45.572 0.000) 52.622 10.414 ( 0.506 -0.877 0.000) 1.013 10.781 ( -0.335 0.580 0.000) 0.670 11.465 ( -1.000 1.732 0.000) 2.000 11.538 ( -3.582 6.204 0.000) 7.164 11.616 ( 1.953 -3.382 0.000) 3.905 11.684 ( 14.615 -25.314 0.000) 29.230 11.692 ( -2.519 4.362 0.000) 5.037 11.895 ( 12.958 -22.444 0.000) 25.916 14.760 ( -9.722 16.838 0.000) 19.443 14.868 ( -5.584 9.672 0.000) 11.168 15.712 ( 1.820 -3.152 0.000) 3.640 16.102 ( 8.315 -14.402 0.000) 16.630 16.939 ( 0.904 -1.566 0.000) 1.809 17.019 ( 4.655 -8.063 0.000) 9.310 ======================= Grid point 98 (35/111) ======================= q-point: ( 0.28 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -0.432 -0.747 0.000) 0.863 2.012 ( 0.172 0.299 0.000) 0.345 2.034 ( 0.360 0.624 0.000) 0.721 2.062 ( -0.231 -0.401 0.000) 0.463 3.281 ( 6.145 10.643 0.000) 12.289 3.952 ( -7.522 -13.028 0.000) 15.044 4.599 ( -0.533 -0.924 0.000) 1.067 4.956 ( -10.209 -17.682 0.000) 20.417 8.754 ( 22.680 39.283 0.000) 45.361 8.843 ( 22.232 38.508 0.000) 44.465 10.596 ( -1.962 -3.399 0.000) 3.925 11.006 ( -0.878 -1.521 0.000) 1.757 11.095 ( 0.789 1.367 0.000) 1.579 11.111 ( -1.859 -3.221 0.000) 3.719 11.515 ( 2.244 3.886 0.000) 4.487 11.558 ( 2.603 4.508 0.000) 5.205 11.659 ( 3.068 5.314 0.000) 6.136 11.818 ( -1.136 -1.967 0.000) 2.271 14.978 ( 1.534 2.656 0.000) 3.067 15.014 ( 2.093 3.625 0.000) 4.186 15.538 ( 0.718 1.244 0.000) 1.437 16.207 ( -10.747 -18.614 0.000) 21.494 16.756 ( 1.734 3.003 0.000) 3.468 17.222 ( -8.382 -14.517 0.000) 16.763 ======================= Grid point 99 (36/111) ======================= q-point: ( 0.33 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 0.097 -0.771 0.000) 0.777 2.018 ( 0.039 0.279 0.000) 0.282 2.044 ( 0.319 0.227 0.000) 0.392 2.053 ( -0.151 -0.569 0.000) 0.589 3.444 ( 1.871 6.221 0.000) 6.496 3.771 ( -1.352 -7.068 0.000) 7.196 4.589 ( 0.532 -0.806 0.000) 0.965 4.692 ( -2.817 -10.496 0.000) 10.867 9.398 ( -2.716 47.210 0.000) 47.288 9.464 ( -4.468 47.124 0.000) 47.335 10.463 ( -8.700 -0.629 0.000) 8.723 10.828 ( -8.600 -3.392 0.000) 9.244 11.027 ( 14.364 -30.798 0.000) 33.983 11.170 ( 17.064 -24.978 0.000) 30.251 11.584 ( 0.100 4.122 0.000) 4.123 11.616 ( -0.216 3.004 0.000) 3.012 11.740 ( 0.956 3.736 0.000) 3.857 11.785 ( -1.396 -0.215 0.000) 1.412 15.026 ( -1.841 6.290 0.000) 6.553 15.086 ( -5.999 15.470 0.000) 16.592 15.611 ( 7.208 -1.030 0.000) 7.281 15.882 ( -4.016 -18.321 0.000) 18.756 16.834 ( 5.363 0.930 0.000) 5.443 16.980 ( -5.542 -9.412 0.000) 10.922 ======================= Grid point 117 (37/111) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( -0.000 -0.000 0.000) 0.000 2.022 ( -0.000 -0.000 0.000) 0.000 2.046 ( -0.042 -0.072 0.000) 0.084 2.046 ( 0.042 0.072 0.000) 0.084 3.511 ( -0.000 -0.000 0.000) 0.000 3.699 ( -0.000 -0.000 0.000) 0.000 4.581 ( -0.078 -0.135 0.000) 0.156 4.581 ( 0.078 0.135 0.000) 0.156 10.286 ( -19.654 -34.043 0.000) 39.309 10.286 ( 19.654 34.043 0.000) 39.309 10.350 ( -19.820 -34.330 0.000) 39.641 10.350 ( 19.820 34.330 0.000) 39.641 10.474 ( 0.000 0.000 0.000) 0.000 10.943 ( 0.000 0.000 0.000) 0.000 11.636 ( -0.450 -0.780 0.000) 0.901 11.636 ( 0.450 0.780 0.000) 0.901 11.783 ( -0.376 -0.651 0.000) 0.752 11.783 ( 0.376 0.651 0.000) 0.752 15.097 ( -0.000 -0.000 0.000) 0.000 15.334 ( -0.000 -0.000 0.000) 0.000 15.605 ( -1.218 -2.110 0.000) 2.437 15.605 ( 1.218 2.110 0.000) 2.437 16.862 ( -1.317 -2.281 0.000) 2.634 16.862 ( 1.317 2.281 0.000) 2.634 ======================= Grid point 343 (38/111) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( -0.000 0.000 15.479) 15.479 0.313 ( 0.000 0.000 15.479) 15.479 0.943 ( 0.000 0.000 -14.210) 14.210 0.943 ( 0.000 -0.000 -14.210) 14.210 1.606 ( 0.000 -0.000 78.015) 78.015 2.145 ( 0.000 0.000 16.753) 16.753 2.145 ( 0.000 0.000 16.753) 16.753 2.776 ( 0.000 0.000 -9.724) 9.724 2.776 ( 0.000 -0.000 -9.724) 9.724 4.532 ( -0.000 -0.000 -59.847) 59.847 7.743 ( -0.000 0.000 41.534) 41.534 9.127 ( 0.000 -0.000 -19.619) 19.619 10.055 ( 0.000 -0.000 3.863) 3.863 10.055 ( -0.000 0.000 3.863) 3.863 10.289 ( 0.000 0.000 -5.388) 5.388 10.289 ( 0.000 0.000 -5.388) 5.388 11.648 ( -0.000 0.000 5.085) 5.085 11.648 ( -0.000 -0.000 5.085) 5.085 11.868 ( 0.000 -0.000 -3.624) 3.624 11.868 ( 0.000 0.000 -3.624) 3.624 19.114 ( -0.000 0.000 5.136) 5.136 19.406 ( -0.000 -0.000 -6.465) 6.465 20.170 ( 0.000 -0.000 3.594) 3.594 20.308 ( -0.000 0.000 -2.057) 2.057 ======================= Grid point 344 (39/111) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 25.752 14.868 8.049) 30.806 1.033 ( 26.080 15.057 14.345) 33.356 1.309 ( 23.995 13.853 -16.136) 32.063 1.602 ( 26.556 15.332 -17.383) 35.248 1.707 ( 9.163 5.290 66.212) 67.052 2.223 ( 8.097 4.675 19.422) 21.555 2.425 ( 33.044 19.078 20.094) 43.124 2.883 ( 9.444 5.452 -9.697) 14.593 3.141 ( 33.637 19.420 -8.465) 39.752 4.567 ( 3.870 2.234 -58.789) 58.958 7.690 ( -4.516 -2.607 41.077) 41.406 8.958 ( -7.960 -4.596 -14.280) 16.982 10.075 ( 1.699 0.981 3.839) 4.311 10.308 ( 1.675 0.967 -5.405) 5.741 10.754 ( 52.776 30.470 12.098) 62.129 11.604 ( 0.402 0.232 1.412) 1.486 11.631 ( -1.429 -0.825 5.155) 5.412 11.849 ( -0.690 -0.398 -3.634) 3.721 11.854 ( -1.254 -0.724 -3.653) 3.929 12.626 ( 103.532 59.774 -107.228) 160.592 18.688 ( -47.950 -27.684 29.365) 62.673 19.073 ( -28.209 -16.287 -4.630) 32.900 19.396 ( -25.788 -14.889 39.730) 49.650 20.041 ( -9.116 -5.263 -2.519) 10.823 ======================= Grid point 345 (40/111) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 17.590 10.156 6.208) 21.239 1.356 ( 7.348 4.242 30.514) 31.672 1.740 ( 10.659 6.154 -14.012) 18.650 1.847 ( 2.765 1.596 -6.804) 7.516 1.939 ( 8.616 4.975 38.280) 39.552 2.629 ( 27.260 15.738 17.175) 35.858 3.224 ( 19.795 11.428 -8.811) 24.496 3.480 ( 41.787 24.126 -1.976) 48.292 4.283 ( 60.046 34.667 -4.739) 69.496 4.828 ( 23.948 13.827 -46.488) 54.091 7.538 ( -8.489 -4.901 39.906) 41.093 8.720 ( -12.946 -7.474 -13.570) 20.189 10.134 ( 3.313 1.913 3.801) 5.393 10.368 ( 3.396 1.961 -5.501) 6.756 11.510 ( -1.826 -1.054 4.657) 5.112 11.583 ( -2.637 -1.522 5.327) 6.136 11.744 ( -0.450 -0.260 -5.329) 5.354 11.810 ( -2.460 -1.421 -3.691) 4.657 12.257 ( 56.886 32.843 21.775) 69.201 14.308 ( 47.886 27.647 -84.274) 100.794 17.587 ( -38.810 -22.407 40.821) 60.619 18.211 ( -42.516 -24.547 -4.408) 49.291 19.088 ( -10.209 -5.894 21.854) 24.831 19.801 ( -11.455 -6.613 -7.735) 15.323 ======================= Grid point 346 (41/111) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 6.940 4.007 23.907) 25.215 1.600 ( 9.422 5.440 4.449) 11.754 1.874 ( 0.380 0.219 -3.783) 3.809 1.879 ( 3.213 1.855 -6.773) 7.723 2.107 ( 6.542 3.777 32.512) 33.378 3.358 ( 33.082 19.100 9.427) 39.346 3.767 ( 25.925 14.968 -6.817) 30.702 4.026 ( 9.593 5.538 -34.168) 35.919 5.743 ( 61.990 35.790 -4.364) 71.713 5.802 ( 54.525 31.480 -14.173) 64.535 7.319 ( -8.826 -5.096 37.095) 38.469 8.358 ( -17.999 -10.392 -11.643) 23.822 10.224 ( 4.348 2.510 3.787) 6.289 10.461 ( 4.525 2.613 -5.723) 7.750 11.422 ( -4.565 -2.636 4.373) 6.849 11.514 ( -3.222 -1.860 5.549) 6.681 11.660 ( -4.937 -2.850 -4.983) 7.572 11.744 ( -3.118 -1.800 -3.671) 5.142 13.502 ( 46.282 26.721 20.806) 57.350 15.094 ( 22.676 13.092 -52.500) 58.667 16.874 ( -24.108 -13.919 21.272) 35.034 17.250 ( -37.767 -21.805 -2.812) 43.700 18.833 ( -11.908 -6.875 18.786) 23.281 19.508 ( -13.760 -7.944 -8.975) 18.248 ======================= Grid point 347 (42/111) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 7.531 4.348 9.276) 12.715 1.764 ( 5.269 3.042 2.924) 6.750 1.880 ( 0.267 0.154 -2.550) 2.568 1.932 ( 1.694 0.978 -3.614) 4.109 2.267 ( 7.714 4.454 34.413) 35.547 4.104 ( 30.691 17.719 5.805) 35.911 4.142 ( 2.379 1.374 -41.401) 41.492 4.381 ( 26.308 15.189 -4.958) 30.780 6.591 ( 0.689 0.398 19.464) 19.481 7.178 ( 52.048 30.050 -8.512) 60.699 7.525 ( 39.885 23.028 10.343) 47.202 7.938 ( -11.918 -6.881 -5.648) 14.875 10.327 ( 4.416 2.550 3.756) 6.333 10.568 ( 4.488 2.591 -6.010) 7.936 11.321 ( -3.738 -2.158 4.074) 5.936 11.440 ( -3.042 -1.756 5.832) 6.808 11.541 ( -4.810 -2.777 -4.479) 7.135 11.673 ( -2.891 -1.669 -3.621) 4.925 14.362 ( 27.959 16.142 15.675) 35.888 15.400 ( 3.149 1.818 -27.289) 27.530 16.435 ( -13.554 -7.826 3.088) 15.953 16.558 ( -20.451 -11.807 -1.084) 23.639 18.536 ( -13.689 -7.903 17.245) 23.393 19.166 ( -15.737 -9.086 -8.884) 20.227 ======================= Grid point 348 (43/111) ======================= q-point: ( 0.28 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 5.616 3.243 -1.468) 6.649 1.862 ( 3.363 1.941 1.879) 4.314 1.892 ( 0.879 0.507 -1.699) 1.979 1.965 ( 1.223 0.706 -2.115) 2.543 2.479 ( 10.609 6.125 34.065) 36.201 4.175 ( 0.734 0.424 -40.207) 40.216 4.768 ( 26.368 15.223 3.939) 30.700 4.963 ( 23.563 13.604 -3.627) 27.449 6.275 ( -19.942 -11.513 28.778) 36.856 7.200 ( -24.802 -14.320 -12.677) 31.320 8.670 ( 53.932 31.138 1.968) 62.306 8.753 ( 52.947 30.569 -1.205) 61.150 10.425 ( 4.016 2.319 3.652) 5.903 10.665 ( 3.915 2.260 -6.279) 7.737 11.272 ( 0.125 0.072 3.680) 3.683 11.374 ( -2.751 -1.588 6.211) 6.976 11.465 ( -0.927 -0.535 -3.820) 3.967 11.611 ( -2.522 -1.456 -3.606) 4.635 14.816 ( 11.786 6.804 9.663) 16.690 15.265 ( -11.742 -6.779 -5.813) 14.753 16.190 ( -8.909 -5.144 -1.410) 10.383 16.353 ( 0.889 0.513 -10.531) 10.581 18.200 ( -15.214 -8.784 16.076) 23.813 18.782 ( -17.266 -9.969 -8.326) 21.606 ======================= Grid point 349 (44/111) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 1.135 0.655 -0.596) 1.439 1.927 ( 2.320 1.339 1.176) 2.926 1.953 ( 3.406 1.966 -4.460) 5.946 1.990 ( 0.930 0.537 -1.262) 1.657 2.750 ( 12.360 7.136 27.962) 31.394 4.180 ( -0.237 -0.137 -36.290) 36.291 5.321 ( 21.247 12.267 2.783) 24.691 5.462 ( 19.287 11.136 -2.674) 22.431 5.777 ( -21.976 -12.688 27.145) 37.159 6.577 ( -27.650 -15.964 -10.076) 33.480 9.814 ( 42.439 24.502 0.713) 49.010 9.882 ( 41.832 24.152 -1.865) 48.339 10.517 ( 4.053 2.340 3.479) 5.832 10.754 ( 3.853 2.225 -6.600) 7.960 11.307 ( -3.099 -1.789 6.679) 7.577 11.374 ( 10.464 6.041 3.647) 12.621 11.548 ( -3.091 -1.785 -3.558) 5.040 11.551 ( 9.940 5.739 -3.200) 11.916 14.937 ( -1.318 -0.761 3.142) 3.491 14.977 ( -11.627 -6.713 1.920) 13.562 16.041 ( -4.153 -2.398 2.226) 5.287 16.431 ( 4.216 2.434 -15.129) 15.893 17.835 ( -16.071 -9.279 15.496) 24.176 18.370 ( -18.025 -10.407 -7.524) 22.131 ======================= Grid point 350 (45/111) ======================= q-point: ( 0.39 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 0.992 0.573 0.341) 1.195 1.971 ( 1.571 0.907 0.684) 1.938 2.008 ( 0.605 0.349 -0.714) 0.999 2.015 ( 1.974 1.140 -4.076) 4.670 3.032 ( 11.473 6.624 20.708) 24.583 4.160 ( -1.576 -0.910 -30.355) 30.409 5.303 ( -17.780 -10.265 23.264) 31.027 5.746 ( 15.243 8.801 1.999) 17.714 5.849 ( 13.886 8.017 -1.976) 16.155 5.957 ( -25.050 -14.463 -8.108) 30.040 10.546 ( 20.239 11.685 -0.242) 23.371 10.573 ( 17.408 10.051 -1.213) 20.138 10.617 ( 4.615 2.665 3.195) 6.214 10.845 ( 3.836 2.215 -7.028) 8.307 11.229 ( -3.442 -1.987 7.126) 8.159 11.462 ( -4.391 -2.535 -3.278) 6.037 11.845 ( 29.698 17.146 3.204) 34.442 11.995 ( 28.076 16.210 -2.524) 32.518 14.682 ( -13.285 -7.670 3.727) 15.786 14.823 ( -9.086 -5.246 -1.312) 10.573 15.982 ( -1.262 -0.729 6.208) 6.377 16.517 ( 2.814 1.625 -17.510) 17.809 17.476 ( -14.055 -8.115 15.644) 22.542 17.960 ( -16.879 -9.745 -6.403) 20.515 ======================= Grid point 351 (46/111) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 0.589 0.340 0.954) 1.172 2.000 ( 0.912 0.526 0.322) 1.101 2.017 ( 0.195 0.113 -0.331) 0.400 2.048 ( 0.924 0.534 -3.396) 3.560 3.259 ( 7.559 4.364 15.498) 17.787 4.109 ( -2.579 -1.489 -21.838) 22.041 4.999 ( -7.808 -4.508 15.743) 18.142 5.457 ( -16.994 -9.811 -5.796) 20.461 6.019 ( 8.082 4.666 1.511) 9.453 6.098 ( 7.357 4.248 -1.524) 8.631 10.730 ( 4.934 2.849 2.522) 6.230 10.804 ( 5.044 2.912 0.045) 5.825 10.836 ( 6.771 3.909 -1.204) 7.911 10.909 ( 0.785 0.453 -5.653) 5.725 11.173 ( -0.455 -0.263 5.582) 5.607 11.348 ( -5.273 -3.044 -2.427) 6.555 12.579 ( 29.195 16.856 2.749) 33.823 12.719 ( 30.442 17.575 -2.479) 35.238 14.339 ( -16.066 -9.276 4.472) 19.083 14.548 ( -13.379 -7.724 -3.411) 15.820 15.974 ( 0.373 0.215 7.957) 7.969 16.546 ( -0.385 -0.222 -17.863) 17.869 17.232 ( -6.089 -3.516 14.058) 15.718 17.616 ( -12.065 -6.966 -4.629) 14.681 ======================= Grid point 352 (47/111) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 0.000 0.000 1.178) 1.178 2.013 ( -0.000 -0.000 0.092) 0.092 2.017 ( 0.000 0.000 -0.095) 0.095 2.058 ( 0.000 0.000 -3.147) 3.147 3.352 ( 0.000 0.000 13.619) 13.619 4.071 ( 0.000 0.000 -16.701) 16.701 4.924 ( 0.000 0.000 10.200) 10.200 5.239 ( 0.000 0.000 -4.062) 4.062 6.114 ( 0.000 0.000 1.342) 1.342 6.184 ( 0.000 0.000 -1.364) 1.364 10.816 ( 0.000 0.000 1.293) 1.293 10.859 ( 0.000 0.000 0.481) 0.481 10.885 ( -0.000 -0.000 -1.396) 1.396 10.911 ( 0.000 0.000 -1.554) 1.554 11.218 ( 0.000 0.000 0.468) 0.468 11.239 ( -0.000 -0.000 -0.338) 0.338 12.978 ( 0.000 0.000 3.272) 3.272 13.166 ( 0.000 0.000 -3.914) 3.914 14.070 ( 0.000 0.000 5.962) 5.962 14.341 ( 0.000 0.000 -4.432) 4.432 15.982 ( 0.000 0.000 8.165) 8.165 16.529 ( 0.000 0.000 -15.672) 15.672 17.179 ( 0.000 0.000 10.492) 10.492 17.457 ( 0.000 0.000 -3.073) 3.073 ======================= Grid point 363 (48/111) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 12.011 20.804 6.605) 24.914 1.303 ( 5.286 9.156 28.537) 30.433 1.670 ( 8.808 15.256 -15.915) 23.741 1.823 ( 2.852 4.940 -9.116) 10.754 1.881 ( 5.633 9.757 43.727) 45.155 2.489 ( 13.929 24.126 19.238) 33.855 3.121 ( 10.836 18.769 -9.029) 23.478 3.185 ( 27.358 47.386 6.023) 55.047 3.910 ( 31.638 54.799 -5.555) 63.520 4.706 ( 8.510 14.740 -52.851) 55.524 7.585 ( -4.497 -7.788 40.297) 41.289 8.791 ( -6.860 -11.881 -13.838) 19.486 10.122 ( 2.093 3.625 3.685) 5.577 10.352 ( 1.917 3.320 -5.406) 6.627 11.526 ( 5.622 9.738 6.885) 13.185 11.567 ( -1.771 -3.068 3.696) 5.119 11.735 ( 8.097 14.025 0.507) 16.203 11.815 ( -1.261 -2.184 -3.834) 4.589 11.942 ( 19.703 34.127 14.157) 41.872 13.976 ( 33.882 58.686 -94.187) 116.031 17.845 ( -25.528 -44.216 44.500) 67.727 18.471 ( -23.622 -40.914 -4.423) 47.450 19.150 ( -6.013 -10.414 23.748) 26.619 19.870 ( -6.287 -10.890 -6.893) 14.339 ======================= Grid point 364 (49/111) ======================= q-point: ( 0.11 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 5.081 5.514 27.799) 28.792 1.528 ( 8.278 11.102 5.066) 14.746 1.852 ( 3.115 4.152 -8.348) 9.830 1.870 ( 0.606 0.689 -4.655) 4.745 2.052 ( 5.189 5.952 33.109) 34.038 3.144 ( 23.843 33.922 11.217) 42.953 3.605 ( 17.982 25.884 -7.620) 32.425 3.905 ( 14.120 14.725 -24.875) 32.171 5.189 ( 49.135 53.088 -3.627) 72.427 5.357 ( 36.157 39.314 -24.814) 58.896 7.389 ( -7.357 -9.492 38.516) 40.345 8.486 ( -12.164 -15.493 -12.340) 23.244 10.213 ( 2.728 5.780 3.531) 7.302 10.439 ( 3.097 5.051 -5.468) 8.063 11.474 ( -4.390 -2.966 4.214) 6.769 11.527 ( -1.129 -3.120 5.180) 6.152 11.711 ( -4.105 -3.281 -4.658) 7.022 11.767 ( -1.762 -2.329 -3.719) 4.729 13.085 ( 39.920 44.844 22.217) 64.017 14.877 ( 22.770 26.021 -62.797) 71.687 17.090 ( -21.451 -24.634 28.176) 43.138 17.571 ( -31.258 -36.684 -3.499) 48.322 18.924 ( -8.466 -10.208 19.603) 23.668 19.617 ( -9.810 -11.486 -8.800) 17.482 ======================= Grid point 365 (50/111) ======================= q-point: ( 0.17 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 6.457 5.745 15.282) 17.557 1.719 ( 4.773 5.655 3.359) 8.127 1.878 ( 0.167 0.242 -3.031) 3.045 1.916 ( 1.557 1.696 -4.317) 4.893 2.200 ( 5.768 5.461 33.297) 34.231 3.905 ( 22.806 33.550 5.813) 40.982 4.103 ( 5.347 4.185 -37.442) 38.052 4.228 ( 18.333 28.738 -7.097) 34.819 6.415 ( 29.864 25.325 0.691) 39.163 6.600 ( 53.243 44.826 -4.907) 69.773 7.261 ( 8.721 5.293 27.088) 28.945 8.072 ( -15.299 -17.435 -9.324) 25.000 10.326 ( 2.411 7.269 3.503) 8.422 10.553 ( 3.121 6.349 -5.677) 9.071 11.361 ( -4.318 -3.705 4.026) 6.970 11.471 ( -2.194 -1.906 5.278) 6.026 11.588 ( -4.951 -4.508 -4.078) 7.840 11.711 ( -2.531 -1.071 -3.658) 4.575 14.063 ( 29.860 27.275 18.156) 44.330 15.342 ( 9.820 10.589 -37.893) 40.552 16.582 ( -15.237 -14.134 9.973) 23.052 16.757 ( -23.288 -25.709 -0.927) 34.701 18.649 ( -10.632 -11.407 17.951) 23.778 19.302 ( -12.418 -12.500 -9.058) 19.812 ======================= Grid point 366 (51/111) ======================= q-point: ( 0.22 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 6.068 4.825 1.998) 8.006 1.827 ( 3.065 2.667 1.963) 4.512 1.888 ( 0.510 0.842 -1.804) 2.055 1.952 ( 1.166 1.013 -2.483) 2.924 2.380 ( 8.206 6.757 34.838) 36.424 4.153 ( 1.761 0.197 -40.564) 40.603 4.626 ( 19.187 32.915 4.012) 38.310 4.841 ( 16.756 29.704 -3.918) 34.329 6.446 ( -13.670 -12.737 27.763) 33.464 7.398 ( -13.096 -12.857 -15.083) 23.755 8.096 ( 47.755 34.032 4.082) 58.782 8.186 ( 47.624 33.301 -0.208) 58.112 10.436 ( 1.458 7.923 3.489) 8.779 10.666 ( 2.068 7.016 -5.967) 9.439 11.266 ( -2.015 -3.291 3.625) 5.294 11.417 ( -2.377 -0.915 4.340) 5.033 11.470 ( -3.124 -3.672 -2.210) 5.303 11.662 ( -2.818 0.727 -3.613) 4.640 14.667 ( 16.417 13.545 12.808) 24.841 15.400 ( -8.170 -1.733 -14.332) 16.588 16.242 ( -8.096 -13.003 -1.506) 15.391 16.358 ( -4.148 -5.612 -5.731) 9.030 18.329 ( -12.187 -12.680 16.786) 24.312 18.938 ( -14.300 -13.509 -8.677) 21.500 ======================= Grid point 367 (52/111) ======================= q-point: ( 0.28 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 1.881 0.285 -0.058) 1.903 1.905 ( 3.627 2.757 -2.692) 5.292 1.922 ( 1.784 2.220 -0.897) 2.986 1.980 ( 0.988 0.791 -1.491) 1.956 2.623 ( 10.884 8.119 31.014) 33.856 4.170 ( 0.688 -0.783 -37.998) 38.013 5.236 ( 14.166 30.353 2.980) 33.628 5.382 ( 12.200 25.966 -1.796) 28.745 6.009 ( -18.866 -12.911 26.831) 35.249 6.846 ( -23.905 -20.078 -10.857) 33.052 9.303 ( 47.322 31.196 1.015) 56.688 9.375 ( 46.855 30.611 -1.629) 55.992 10.537 ( 0.858 8.412 3.367) 9.101 10.765 ( 1.114 7.452 -6.292) 9.816 11.245 ( 3.226 -2.103 3.769) 5.389 11.383 ( -0.807 1.085 3.994) 4.216 11.429 ( 2.171 -1.628 -1.075) 2.919 11.629 ( -2.810 2.966 -3.604) 5.448 14.925 ( 3.918 3.766 6.642) 8.582 15.142 ( -13.980 -5.318 -0.936) 14.987 16.049 ( -2.563 -8.354 0.652) 8.762 16.367 ( 4.521 0.570 -14.445) 15.146 17.974 ( -13.265 -13.655 16.006) 24.872 18.538 ( -15.500 -14.231 -7.992) 22.509 ======================= Grid point 368 (53/111) ======================= q-point: ( 0.33 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 1.575 -0.261 0.230) 1.613 1.961 ( 1.299 1.748 0.389) 2.213 1.984 ( 2.219 0.972 -3.647) 4.378 2.005 ( 0.971 1.095 -1.513) 2.105 2.904 ( 11.495 8.050 23.713) 27.554 4.161 ( -0.310 -1.833 -33.094) 33.146 5.450 ( -13.742 -14.938 22.918) 30.614 5.721 ( 7.455 23.742 1.746) 24.946 5.895 ( 2.591 27.785 -0.118) 27.906 6.238 ( -23.533 -14.660 -8.237) 28.924 10.256 ( 30.087 18.842 0.076) 35.500 10.293 ( 27.025 15.209 -1.094) 31.030 10.654 ( 2.206 11.669 2.392) 12.114 10.860 ( 0.957 7.994 -6.663) 10.451 11.282 ( -1.146 0.650 6.572) 6.703 11.486 ( 3.345 -1.243 -2.518) 4.367 11.536 ( 16.902 8.167 3.804) 19.153 11.722 ( 14.113 8.915 -3.293) 17.014 14.848 ( -13.599 -5.422 2.787) 14.903 14.910 ( -5.595 -2.669 0.849) 6.257 15.967 ( 0.166 -4.680 4.689) 6.627 16.460 ( 4.717 0.353 -16.976) 17.623 17.605 ( -12.935 -13.267 15.907) 24.421 18.123 ( -15.472 -14.063 -7.040) 22.062 ======================= Grid point 369 (54/111) ======================= q-point: ( 0.39 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 1.371 -0.595 0.816) 1.702 1.994 ( 0.822 0.986 0.155) 1.293 2.012 ( 0.711 0.310 -0.904) 1.191 2.036 ( 1.105 0.871 -3.059) 3.367 3.164 ( 9.416 6.438 17.264) 20.692 4.119 ( -1.531 -3.293 -25.559) 25.815 5.081 ( -10.356 -10.965 19.244) 24.450 5.618 ( -16.466 -16.538 -6.517) 24.230 6.133 ( -1.856 26.903 1.191) 26.993 6.201 ( -0.904 26.179 -1.383) 26.231 10.606 ( 7.713 -0.388 2.289) 8.055 10.705 ( 11.207 4.223 -1.630) 12.087 10.837 ( 1.855 12.099 -0.071) 12.240 10.953 ( 0.002 7.781 -6.323) 10.026 11.252 ( -4.144 4.994 6.823) 9.416 11.441 ( -5.388 1.165 -2.183) 5.929 12.159 ( 34.866 12.906 2.870) 37.288 12.302 ( 33.770 13.041 -2.510) 36.287 14.535 ( -15.673 -6.749 3.898) 17.504 14.707 ( -12.171 -5.844 -2.444) 13.721 15.948 ( 1.524 -2.360 7.402) 7.917 16.519 ( 2.327 -1.621 -18.437) 18.654 17.294 ( -8.242 -9.432 15.555) 19.972 17.738 ( -12.883 -12.191 -5.577) 18.593 ======================= Grid point 370 (55/111) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 0.947 -0.994 1.184) 1.814 2.009 ( 0.365 0.127 -0.205) 0.438 2.022 ( -0.005 0.553 -0.148) 0.573 2.055 ( 0.443 0.172 -2.889) 2.928 3.334 ( 3.787 2.971 13.566) 14.394 4.059 ( -0.575 -3.333 -17.330) 17.657 4.907 ( -1.132 -4.592 11.395) 12.337 5.258 ( -7.141 -9.266 -4.576) 12.562 6.309 ( -8.093 23.346 1.204) 24.739 6.371 ( -7.913 22.396 -1.204) 23.783 10.687 ( 5.187 -4.864 2.816) 7.648 10.837 ( 4.458 -2.192 -2.879) 5.741 10.940 ( -1.125 8.342 -0.563) 8.436 10.989 ( -4.017 6.165 -3.070) 7.973 11.269 ( -1.753 8.743 3.264) 9.495 11.350 ( -7.364 3.547 -0.465) 8.187 12.784 ( 22.137 2.195 2.986) 22.445 12.949 ( 24.489 3.482 -3.268) 24.950 14.193 ( -14.164 -3.621 5.078) 15.476 14.432 ( -10.798 -2.672 -3.978) 11.814 15.961 ( 1.655 -1.466 8.015) 8.314 16.508 ( 0.464 -3.547 -16.015) 16.410 17.164 ( -0.109 -3.117 11.258) 11.682 17.466 ( -5.293 -7.636 -3.444) 9.909 ======================= Grid point 382 (56/111) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 4.215 7.300 17.541) 19.461 1.708 ( 3.920 6.790 3.438) 8.561 1.878 ( 0.176 0.305 -3.290) 3.308 1.911 ( 1.201 2.080 -4.449) 5.056 2.177 ( 3.841 6.653 32.852) 33.738 3.899 ( 22.742 39.391 6.901) 46.005 4.068 ( 3.569 6.181 -36.737) 37.424 4.230 ( 18.430 31.922 -7.431) 37.602 6.256 ( 24.213 41.938 -5.969) 48.792 6.339 ( 34.490 59.738 -3.789) 69.083 7.224 ( -0.789 -1.367 31.735) 31.774 8.115 ( -12.064 -20.895 -9.905) 26.081 10.349 ( 4.208 7.288 3.212) 9.008 10.562 ( 3.981 6.895 -5.402) 9.621 11.384 ( -3.136 -5.432 3.811) 7.339 11.478 ( -1.124 -1.946 4.893) 5.384 11.612 ( -3.514 -6.087 -3.594) 7.894 11.729 ( -0.889 -1.540 -3.663) 4.071 13.930 ( 21.596 37.405 19.201) 47.267 15.304 ( 9.279 16.073 -41.914) 45.839 16.649 ( -10.789 -18.687 12.316) 24.845 16.833 ( -20.042 -34.713 -0.787) 40.091 18.683 ( -7.906 -13.693 18.299) 24.184 19.347 ( -8.784 -15.215 -9.132) 19.800 ======================= Grid point 383 (57/111) ======================= q-point: ( 0.17 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 5.033 6.409 4.744) 9.429 1.810 ( 2.287 3.178 1.915) 4.359 1.888 ( 0.506 0.955 -1.948) 2.227 1.945 ( 0.924 1.239 -2.551) 2.982 2.330 ( 5.824 7.615 34.536) 35.842 4.131 ( 1.293 1.096 -40.743) 40.778 4.676 ( 19.794 39.948 4.444) 44.804 4.899 ( 17.119 35.784 -3.791) 39.849 6.507 ( -7.660 -10.974 25.239) 28.568 7.392 ( 11.462 12.712 -15.511) 23.099 7.777 ( 28.431 35.209 4.095) 45.440 7.830 ( 22.125 20.097 1.993) 29.957 10.492 ( 2.797 8.677 3.156) 9.647 10.703 ( 3.242 8.181 -5.534) 10.395 11.276 ( -3.160 -4.293 3.222) 6.229 11.431 ( -2.247 -3.418 0.564) 4.129 11.497 ( -2.899 -2.895 1.650) 4.417 11.705 ( -1.151 0.338 -3.536) 3.734 14.549 ( 15.822 20.488 14.984) 29.910 15.493 ( -0.692 3.923 -22.808) 23.154 16.242 ( -12.639 -22.103 1.567) 25.510 16.367 ( -5.341 -9.105 -3.076) 10.995 18.380 ( -10.089 -15.224 17.456) 25.264 19.012 ( -11.452 -16.272 -8.933) 21.812 ======================= Grid point 384 (58/111) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 1.394 0.752 0.134) 1.589 1.870 ( 3.906 3.892 -3.006) 6.280 1.920 ( 1.189 2.112 -0.201) 2.432 1.972 ( 0.909 0.957 -1.513) 2.008 2.539 ( 8.568 9.137 32.554) 34.880 4.150 ( 0.644 -0.520 -38.877) 38.886 5.368 ( 13.379 38.956 3.040) 41.301 5.490 ( 9.999 29.754 0.699) 31.397 6.173 ( -12.905 -9.472 24.425) 29.203 7.008 ( -19.196 -22.177 -11.384) 31.463 8.847 ( 43.530 38.752 1.393) 58.297 8.922 ( 42.845 38.047 -1.393) 57.317 10.615 ( 1.244 8.756 3.256) 9.424 10.831 ( 1.650 8.643 -5.871) 10.577 11.205 ( -0.846 -2.077 2.623) 3.451 11.345 ( -0.966 -4.907 -2.806) 5.734 11.464 ( -1.547 2.117 6.207) 6.738 11.696 ( -1.457 2.393 -3.404) 4.409 14.889 ( 6.762 8.284 10.096) 14.706 15.346 ( -13.692 -3.253 -5.716) 15.189 15.961 ( -0.726 -13.854 1.368) 13.940 16.300 ( 2.409 -1.096 -14.507) 14.747 18.032 ( -11.311 -16.606 16.915) 26.264 18.628 ( -13.147 -17.176 -8.409) 23.208 ======================= Grid point 385 (59/111) ======================= q-point: ( 0.28 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 1.302 -0.227 0.282) 1.352 1.951 ( 2.098 1.672 -3.584) 4.477 1.964 ( 1.453 1.822 -0.577) 2.401 1.998 ( 1.017 1.126 -1.271) 1.979 2.801 ( 10.261 9.460 25.989) 29.500 4.143 ( -0.067 -1.945 -34.661) 34.715 5.517 ( -11.495 -14.796 22.591) 29.350 5.889 ( 3.470 24.511 0.070) 24.756 6.219 ( 0.370 36.686 1.180) 36.707 6.486 ( -17.756 -7.176 -7.034) 20.402 9.903 ( 36.425 28.036 0.346) 45.966 9.956 ( 34.777 26.592 -1.566) 43.807 10.731 ( 2.854 9.865 2.777) 10.638 10.939 ( 0.977 8.854 -6.324) 10.925 11.226 ( 4.739 1.074 3.156) 5.794 11.344 ( 6.212 -2.344 -2.007) 6.936 11.478 ( 0.082 4.234 6.385) 7.662 11.707 ( -0.391 4.379 -3.386) 5.549 14.966 ( -2.225 0.457 4.114) 4.700 15.053 ( -15.011 -3.599 0.627) 15.449 15.875 ( 2.793 -8.464 3.898) 9.728 16.369 ( 5.110 -0.473 -17.840) 18.563 17.663 ( -11.387 -16.869 16.812) 26.398 18.218 ( -13.738 -17.364 -7.599) 23.409 ======================= Grid point 386 (60/111) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 1.364 -0.723 0.826) 1.751 1.986 ( 0.999 0.509 -1.677) 2.017 2.001 ( 1.129 1.060 -0.681) 1.691 2.028 ( 0.967 1.028 -2.073) 2.508 3.069 ( 9.789 8.270 18.862) 22.803 4.104 ( -1.171 -3.972 -27.934) 28.239 5.138 ( -11.222 -15.072 21.039) 28.208 5.711 ( -15.191 -19.187 -6.763) 25.390 6.547 ( -5.006 39.456 0.889) 39.782 6.600 ( -4.066 40.871 -1.121) 41.088 10.483 ( 8.735 4.928 1.668) 10.167 10.553 ( 14.672 10.699 -1.405) 18.213 10.945 ( 3.343 15.115 -1.084) 15.518 11.046 ( 0.205 9.627 -6.356) 11.538 11.361 ( 1.125 7.306 6.538) 9.868 11.498 ( 4.671 2.917 -0.466) 5.527 11.691 ( 26.020 6.218 4.033) 27.055 11.887 ( 20.785 6.716 -3.513) 22.124 14.753 ( -15.538 -3.708 2.699) 16.201 14.848 ( -9.117 -3.072 -0.588) 9.639 15.867 ( 3.673 -4.904 6.729) 9.101 16.439 ( 4.070 -2.676 -19.077) 19.689 17.323 ( -8.673 -14.110 16.753) 23.558 17.816 ( -12.538 -16.100 -6.353) 21.372 ======================= Grid point 387 (61/111) ======================= q-point: ( 0.39 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 1.216 -1.202 1.294) 2.144 2.002 ( 0.582 -0.055 -1.258) 1.388 2.025 ( 0.510 0.792 -0.157) 0.955 2.048 ( 0.563 0.351 -2.166) 2.265 3.286 ( 6.432 5.655 13.592) 16.065 4.029 ( -1.284 -5.524 -18.615) 19.460 4.883 ( -3.850 -8.490 13.390) 16.315 5.288 ( -10.588 -15.818 -5.244) 19.744 6.815 ( -11.746 39.951 1.023) 41.655 6.867 ( -11.928 39.188 -0.999) 40.975 10.570 ( 3.323 -2.870 3.473) 5.598 10.743 ( 4.559 0.220 -3.149) 5.545 11.075 ( -2.246 11.245 -2.165) 11.670 11.118 ( -2.485 8.212 -5.247) 10.057 11.418 ( -3.210 10.371 5.848) 12.331 11.517 ( -5.221 6.053 0.811) 8.035 12.311 ( 32.470 0.913 2.749) 32.599 12.463 ( 32.448 1.440 -3.031) 32.621 14.439 ( -16.528 -1.614 3.854) 17.048 14.621 ( -12.607 -1.692 -2.928) 13.053 15.894 ( 3.571 -2.960 7.586) 8.892 16.441 ( 1.489 -6.378 -16.853) 18.080 17.124 ( -1.224 -7.016 13.036) 14.855 17.482 ( -8.273 -12.981 -4.287) 15.979 ======================= Grid point 388 (62/111) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 0.890 -1.541 1.478) 2.313 2.006 ( 0.198 -0.344 -1.127) 1.195 2.034 ( -0.241 0.417 -0.052) 0.485 2.055 ( 0.082 -0.142 -2.107) 2.113 3.376 ( -0.745 1.291 11.582) 11.677 3.983 ( 2.303 -3.988 -13.646) 14.403 4.818 ( 2.434 -4.216 8.484) 9.782 5.099 ( 3.704 -6.416 -3.833) 8.341 6.916 ( -20.733 35.911 0.896) 41.476 6.962 ( -20.377 35.294 -0.877) 40.764 10.582 ( 2.844 -4.927 3.850) 6.869 10.778 ( 1.765 -3.057 -3.663) 5.087 11.116 ( -5.059 8.763 -3.046) 10.567 11.131 ( -4.299 7.447 -3.655) 9.343 11.464 ( -5.151 8.921 3.249) 10.801 11.478 ( -5.293 9.168 2.915) 10.981 12.635 ( 9.679 -16.764 2.879) 19.571 12.804 ( 10.184 -17.640 -3.594) 20.683 14.249 ( -5.289 9.160 4.757) 11.598 14.475 ( -3.944 6.831 -3.782) 8.747 15.915 ( 1.840 -3.188 7.447) 8.307 16.408 ( 3.617 -6.265 -13.322) 15.160 17.103 ( 1.883 -3.262 8.009) 8.850 17.322 ( 3.643 -6.309 -2.310) 7.643 ======================= Grid point 402 (63/111) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 0.564 0.976 0.327) 1.174 1.854 ( 2.960 5.126 -2.791) 6.544 1.920 ( 1.172 2.030 -0.265) 2.359 1.968 ( 0.652 1.130 -1.493) 1.983 2.511 ( 6.012 10.414 32.947) 35.073 4.141 ( -0.014 -0.024 -39.226) 39.226 5.463 ( 21.319 36.925 3.037) 42.746 5.561 ( 14.138 24.489 2.856) 28.421 6.246 ( -4.797 -8.309 22.300) 24.276 7.065 ( -13.966 -24.190 -11.657) 30.267 8.647 ( 28.387 49.168 1.657) 56.799 8.725 ( 27.940 48.394 -1.265) 55.895 10.649 ( 3.671 6.358 3.293) 8.047 10.861 ( 4.087 7.080 -5.649) 9.937 11.208 ( -1.138 -1.971 1.977) 3.015 11.331 ( -2.815 -4.876 -2.992) 6.376 11.490 ( 0.621 1.076 6.572) 6.688 11.721 ( 0.723 1.253 -3.259) 3.565 14.869 ( 6.445 11.164 11.636) 17.366 15.480 ( -3.316 -5.743 -10.822) 12.692 15.866 ( -7.857 -13.609 4.668) 16.392 16.273 ( -0.597 -1.034 -14.565) 14.614 18.045 ( -10.298 -17.836 17.357) 26.934 18.655 ( -10.969 -18.999 -8.584) 23.558 ======================= Grid point 403 (64/111) ======================= q-point: ( 0.22 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 0.596 0.090 0.305) 0.675 1.934 ( 1.909 2.324 -4.748) 5.620 1.961 ( 1.123 1.859 0.175) 2.179 1.993 ( 0.896 1.262 -1.180) 1.946 2.743 ( 8.052 10.954 27.213) 30.420 4.130 ( -0.492 -1.621 -35.487) 35.527 5.552 ( -10.567 -16.539 23.474) 30.598 6.027 ( 3.555 13.401 -1.815) 13.983 6.518 ( 10.713 36.931 0.630) 38.459 6.685 ( -5.967 2.295 -5.220) 8.253 9.619 ( 31.646 37.696 0.584) 49.222 9.683 ( 31.044 37.285 -1.775) 48.550 10.742 ( 2.324 3.158 3.786) 5.451 10.974 ( 2.327 4.481 -5.916) 7.778 11.210 ( 0.844 2.979 0.804) 3.199 11.276 ( 0.432 -0.953 -2.493) 2.704 11.522 ( 0.295 3.431 7.382) 8.146 11.751 ( 0.198 2.964 -2.891) 4.145 14.996 ( 0.511 2.514 7.072) 7.523 15.272 ( -12.774 -4.604 -3.198) 13.950 15.720 ( 2.846 -9.194 5.633) 11.151 16.294 ( 2.667 0.160 -19.321) 19.505 17.676 ( -10.825 -18.465 17.660) 27.749 18.258 ( -12.240 -19.357 -7.962) 24.247 ======================= Grid point 404 (65/111) ======================= q-point: ( 0.28 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 0.828 -0.470 0.858) 1.282 1.972 ( 1.044 0.578 -3.368) 3.573 1.996 ( 0.978 1.370 0.100) 1.686 2.023 ( 0.896 1.132 -1.700) 2.230 2.998 ( 8.731 10.005 20.072) 24.067 4.086 ( -1.477 -3.950 -29.303) 29.605 5.169 ( -11.136 -17.291 21.921) 30.059 5.763 ( -14.470 -21.756 -6.980) 27.045 7.008 ( 2.710 43.300 1.126) 43.399 7.069 ( 3.048 45.186 -1.229) 45.305 10.409 ( 14.444 18.455 -0.174) 23.436 10.413 ( 18.292 21.450 -0.481) 28.195 10.901 ( 15.876 7.281 1.225) 17.509 11.078 ( 6.714 4.160 -6.157) 10.015 11.302 ( 5.698 5.849 1.536) 8.309 11.339 ( 7.178 2.147 -1.300) 7.604 11.570 ( 0.604 4.885 7.630) 9.080 11.791 ( 1.177 3.653 -2.718) 4.703 14.956 ( -5.553 -0.955 2.042) 5.993 14.994 ( -14.524 -2.208 0.470) 14.699 15.726 ( 5.651 -6.077 6.950) 10.824 16.341 ( 3.419 -2.709 -20.534) 20.992 17.320 ( -8.975 -16.546 17.943) 26.006 17.854 ( -11.902 -18.453 -6.932) 23.026 ======================= Grid point 405 (66/111) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 0.940 -0.995 1.423) 1.974 1.989 ( 0.699 -0.011 -2.388) 2.488 2.022 ( 0.736 0.884 -0.010) 1.151 2.043 ( 0.521 0.475 -1.594) 1.743 3.232 ( 7.366 7.904 13.844) 17.561 3.998 ( -2.239 -6.520 -19.748) 20.916 4.871 ( -5.986 -11.124 14.709) 19.389 5.306 ( -12.093 -19.827 -5.547) 23.877 7.442 ( -7.013 47.919 1.118) 48.442 7.498 ( -7.856 47.600 -1.048) 48.255 10.531 ( -0.768 0.631 3.567) 3.703 10.702 ( 2.373 4.774 -3.134) 6.184 11.204 ( 1.697 10.175 -4.446) 11.233 11.228 ( 0.488 8.374 -5.956) 10.288 11.540 ( 4.623 8.944 6.146) 11.796 11.599 ( 6.682 6.541 3.185) 9.878 11.741 ( 26.985 -2.383 4.029) 27.388 11.951 ( 19.940 -1.362 -3.758) 20.337 14.722 ( -15.607 1.428 2.202) 15.826 14.816 ( -9.886 0.626 -1.109) 9.967 15.776 ( 5.735 -4.159 7.213) 10.110 16.336 ( 1.797 -8.019 -18.144) 19.918 17.072 ( -2.965 -10.184 15.019) 18.386 17.491 ( -9.466 -15.926 -5.174) 19.235 ======================= Grid point 406 (67/111) ======================= q-point: ( 0.39 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 0.904 -1.364 1.782) 2.420 1.997 ( 0.403 -0.299 -2.037) 2.097 2.038 ( 0.249 0.459 -0.078) 0.528 2.051 ( 0.200 -0.056 -1.340) 1.356 3.388 ( 2.578 4.398 9.935) 11.167 3.907 ( 0.283 -6.250 -11.443) 13.042 4.743 ( 0.359 -5.568 7.321) 9.205 4.998 ( -2.942 -12.729 -3.574) 13.545 7.694 ( -19.224 46.456 0.793) 50.283 7.734 ( -19.554 46.005 -0.749) 49.994 10.509 ( 0.532 -2.871 4.478) 5.346 10.735 ( 0.645 -0.622 -4.207) 4.301 11.268 ( -2.896 7.415 -4.533) 9.161 11.280 ( -3.322 7.998 -5.359) 10.184 11.626 ( -2.755 9.521 5.917) 11.543 11.660 ( -4.400 7.438 4.263) 9.636 12.159 ( 24.174 -16.250 2.382) 29.226 12.311 ( 23.971 -16.755 -3.401) 29.443 14.513 ( -12.853 9.225 3.234) 16.148 14.670 ( -9.368 6.698 -2.571) 11.799 15.829 ( 4.208 -3.510 6.355) 8.391 16.264 ( 2.675 -10.874 -11.594) 16.119 17.021 ( 3.688 -3.434 7.062) 8.675 17.228 ( -3.498 -11.990 -2.317) 12.703 ======================= Grid point 421 (68/111) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -0.005 -0.008 0.871) 0.871 1.966 ( 0.565 0.979 -3.732) 3.899 1.994 ( 0.827 1.432 0.180) 1.663 2.020 ( 0.732 1.267 -1.626) 2.187 2.971 ( 6.667 11.548 20.533) 24.483 4.079 ( -2.095 -3.628 -29.768) 30.061 5.179 ( -10.546 -18.266 22.201) 30.622 5.780 ( -13.405 -23.217 -7.044) 27.719 7.220 ( 20.830 36.079 1.322) 41.681 7.290 ( 21.713 37.608 -1.379) 43.448 10.336 ( 18.747 32.471 -0.018) 37.494 10.396 ( 18.697 32.385 -2.223) 37.461 10.752 ( -0.416 -0.721 4.632) 4.706 11.001 ( -0.158 -0.274 -5.184) 5.194 11.308 ( 3.337 5.780 -0.818) 6.724 11.313 ( 2.069 3.583 -2.921) 5.064 11.597 ( 2.271 3.934 8.106) 9.292 11.807 ( 1.400 2.425 -1.959) 3.417 15.002 ( -0.901 -1.560 3.607) 4.032 15.142 ( -4.729 -8.191 -2.115) 9.692 15.617 ( -0.783 -1.357 8.581) 8.723 16.292 ( -0.450 -0.779 -21.547) 21.566 17.313 ( -9.754 -16.895 18.483) 26.873 17.864 ( -11.229 -19.449 -7.156) 23.570 ======================= Grid point 422 (69/111) ======================= q-point: ( 0.28 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 0.255 -0.553 1.498) 1.617 1.980 ( 0.464 0.272 -2.955) 3.004 2.019 ( 0.658 0.946 0.106) 1.157 2.040 ( 0.438 0.592 -1.417) 1.596 3.197 ( 6.680 9.640 14.111) 18.348 3.979 ( -3.267 -6.645 -20.376) 21.680 4.866 ( -7.005 -12.316 15.256) 20.820 5.312 ( -12.698 -21.749 -5.611) 25.802 7.912 ( 10.125 44.946 1.427) 46.094 7.982 ( 9.329 44.800 -1.300) 45.779 10.634 ( -7.476 5.119 3.488) 9.708 10.784 ( -1.495 14.195 -2.475) 14.487 11.048 ( 25.459 6.575 -1.648) 26.346 11.112 ( 18.303 0.285 -3.735) 18.682 11.383 ( 3.205 1.227 -2.038) 3.991 11.424 ( 4.188 4.982 -1.141) 6.608 11.678 ( 1.252 5.856 7.962) 9.962 11.845 ( 0.573 1.737 -0.602) 1.925 14.950 ( -4.344 0.762 0.885) 4.498 14.971 ( -9.317 0.211 0.001) 9.320 15.634 ( 4.598 -3.095 7.901) 9.652 16.243 ( -0.983 -7.411 -19.685) 21.057 17.033 ( -5.205 -11.243 16.410) 20.562 17.493 ( -9.895 -17.097 -5.742) 20.572 ======================= Grid point 423 (70/111) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 0.470 -0.949 2.001) 2.264 1.988 ( 0.374 -0.073 -2.684) 2.711 2.036 ( 0.459 0.503 -0.018) 0.682 2.048 ( 0.142 0.046 -0.915) 0.928 3.381 ( 4.440 6.812 8.962) 12.101 3.853 ( -2.079 -7.370 -10.402) 12.917 4.697 ( -1.952 -6.279 6.901) 9.532 4.941 ( -7.078 -16.023 -3.425) 17.848 8.430 ( -6.486 49.647 1.012) 50.079 8.479 ( -7.644 49.378 -0.900) 49.975 10.530 ( -5.727 -0.419 4.736) 7.444 10.767 ( -4.675 2.085 -4.396) 6.748 11.363 ( 1.598 5.580 -5.711) 8.143 11.366 ( 3.007 4.890 -6.010) 8.311 11.540 ( 24.579 -16.838 2.342) 29.885 11.608 ( 16.993 -7.080 1.961) 18.513 11.754 ( -0.006 6.968 6.838) 9.763 11.865 ( 2.339 -2.423 0.185) 3.373 14.832 ( -11.401 9.542 1.299) 14.924 14.889 ( -6.814 6.487 -0.556) 9.425 15.698 ( 6.276 -3.679 5.584) 9.171 16.115 ( -0.485 -13.482 -11.795) 17.919 16.926 ( 1.845 -4.598 8.507) 9.844 17.192 ( -6.684 -13.431 -3.334) 15.368 ======================= Grid point 424 (71/111) ======================= q-point: ( 0.39 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 0.612 -1.059 2.202) 2.519 1.991 ( 0.162 -0.281 -2.631) 2.651 2.044 ( -0.069 0.119 -0.098) 0.169 2.048 ( 0.097 -0.168 -0.667) 0.694 3.460 ( -1.584 2.743 6.744) 7.451 3.793 ( 2.760 -4.780 -6.477) 8.510 4.655 ( 1.886 -3.267 3.342) 5.040 4.787 ( 4.625 -8.011 -1.987) 9.462 8.633 ( -26.279 45.516 0.724) 52.562 8.668 ( -26.313 45.575 -0.648) 52.629 10.469 ( 0.359 -0.621 5.162) 5.211 10.730 ( -0.258 0.448 -4.834) 4.862 11.388 ( -2.507 4.341 -4.826) 6.959 11.409 ( -2.493 4.318 -6.349) 8.072 11.683 ( 16.230 -28.112 1.985) 32.522 11.728 ( 6.029 -10.442 4.297) 12.801 11.800 ( -2.643 4.577 5.559) 7.670 11.879 ( 7.725 -13.380 -0.983) 15.481 14.779 ( -9.161 15.868 1.735) 18.405 14.860 ( -6.270 10.860 -1.033) 12.583 15.748 ( 2.777 -4.809 3.715) 6.681 16.024 ( 7.153 -12.390 -6.870) 15.870 16.967 ( 1.790 -3.100 2.213) 4.208 17.020 ( 4.267 -7.391 -0.074) 8.535 ======================= Grid point 441 (72/111) ======================= q-point: ( 0.28 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -0.265 -0.459 2.079) 2.145 1.984 ( 0.104 0.180 -2.911) 2.918 2.034 ( 0.340 0.589 0.050) 0.682 2.047 ( 0.076 0.132 -0.824) 0.838 3.376 ( 4.585 7.941 8.665) 12.615 3.834 ( -4.099 -7.100 -10.107) 13.014 4.683 ( -3.528 -6.110 6.756) 9.768 4.922 ( -9.486 -16.429 -3.341) 19.263 8.768 ( 22.623 39.185 1.315) 45.266 8.831 ( 22.308 38.638 -1.134) 44.629 10.651 ( -1.749 -3.029 5.186) 6.255 10.937 ( -0.849 -1.470 -6.079) 6.312 11.094 ( 0.975 1.688 0.134) 1.954 11.122 ( -1.224 -2.120 0.327) 2.470 11.408 ( 1.413 2.447 -4.806) 5.575 11.482 ( 0.654 1.133 -5.526) 5.679 11.792 ( 2.936 5.086 7.505) 9.530 11.874 ( 0.788 1.365 3.301) 3.658 14.989 ( 1.661 2.876 0.807) 3.418 15.010 ( 2.030 3.516 -0.294) 4.071 15.599 ( -0.240 -0.416 6.058) 6.077 16.045 ( -6.721 -11.642 -12.688) 18.485 16.884 ( -2.156 -3.735 9.502) 10.435 17.184 ( -7.706 -13.347 -3.842) 15.883 ======================= Grid point 442 (73/111) ======================= q-point: ( 0.33 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 0.124 -0.581 2.446) 2.517 1.987 ( 0.107 -0.036 -3.000) 3.002 2.043 ( 0.225 0.218 -0.052) 0.318 2.047 ( -0.068 -0.105 -0.323) 0.346 3.497 ( 1.479 4.388 4.787) 6.660 3.726 ( -0.743 -4.814 -4.192) 6.427 4.609 ( -0.122 -2.668 1.766) 3.202 4.681 ( -2.443 -9.381 -1.057) 9.751 9.409 ( -3.020 47.217 0.980) 47.324 9.455 ( -4.264 47.151 -0.807) 47.350 10.521 ( -8.716 -0.458 5.379) 10.252 10.783 ( -9.004 -1.853 -4.399) 10.191 11.050 ( 14.892 -30.990 2.093) 34.446 11.144 ( 17.264 -26.787 -2.123) 31.939 11.462 ( 0.242 3.499 -6.442) 7.335 11.493 ( -0.452 1.159 -7.206) 7.312 11.869 ( 0.347 4.088 7.062) 8.167 11.894 ( -0.925 2.338 5.879) 6.394 15.044 ( -2.280 7.708 1.421) 8.163 15.082 ( -5.286 14.268 -0.385) 15.221 15.627 ( 5.678 -3.292 1.907) 6.835 15.820 ( -1.889 -15.248 -5.431) 16.296 16.869 ( 3.188 -1.369 2.967) 4.565 16.969 ( -4.213 -8.314 -1.114) 9.387 ======================= Grid point 460 (74/111) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -0.000 -0.000 2.617) 2.617 1.987 ( -0.000 -0.000 -3.152) 3.152 2.045 ( -0.030 -0.051 -0.070) 0.091 2.045 ( 0.030 0.051 -0.070) 0.091 3.544 ( -0.000 -0.000 2.916) 2.916 3.675 ( -0.000 -0.000 -2.221) 2.221 4.583 ( -0.055 -0.095 0.182) 0.212 4.583 ( 0.055 0.095 0.182) 0.212 10.279 ( -10.386 -17.988 -0.486) 20.777 10.279 ( 10.385 17.988 -0.486) 20.777 10.364 ( -10.499 -18.186 1.052) 21.025 10.364 ( 10.500 18.186 1.052) 21.025 10.540 ( 0.000 0.000 6.161) 6.161 10.871 ( 0.000 0.000 -6.641) 6.641 11.504 ( -0.323 -0.559 -6.996) 7.026 11.504 ( 0.323 0.559 -6.996) 7.026 11.915 ( -0.265 -0.459 6.952) 6.972 11.915 ( 0.265 0.459 6.952) 6.972 15.135 ( -0.000 -0.000 3.464) 3.464 15.302 ( -0.000 -0.000 -2.999) 2.999 15.590 ( -0.847 -1.467 -1.204) 2.078 15.590 ( 0.847 1.467 -1.204) 2.078 16.869 ( -0.917 -1.587 0.582) 1.923 16.869 ( 0.917 1.587 0.582) 1.923 ======================= Grid point 686 (75/111) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -0.000 0.000 -15.738) 15.738 0.631 ( 0.000 0.000 -15.738) 15.738 0.631 ( 0.000 -0.000 15.738) 15.738 0.631 ( 0.000 0.000 15.738) 15.738 2.501 ( 0.000 0.000 -16.607) 16.607 2.501 ( 0.000 -0.000 -16.607) 16.607 2.501 ( -0.000 0.000 16.607) 16.607 2.501 ( 0.000 0.000 16.607) 16.607 3.152 ( -0.000 -0.000 -73.224) 73.224 3.152 ( -0.000 0.000 73.224) 73.224 8.556 ( 0.000 0.000 -35.568) 35.568 8.556 ( 0.000 0.000 35.568) 35.568 10.163 ( 0.000 0.000 -6.316) 6.316 10.163 ( 0.000 0.000 -6.316) 6.316 10.163 ( 0.000 -0.000 6.316) 6.316 10.163 ( 0.000 -0.000 6.316) 6.316 11.767 ( 0.000 0.000 -5.933) 5.933 11.767 ( 0.000 0.000 -5.933) 5.933 11.767 ( 0.000 0.000 5.933) 5.933 11.767 ( 0.000 -0.000 5.933) 5.933 19.252 ( 0.000 0.000 -7.859) 7.859 19.252 ( 0.000 0.000 7.859) 7.859 20.248 ( 0.000 0.000 -3.659) 3.659 20.248 ( 0.000 0.000 3.659) 3.659 ======================= Grid point 688 (76/111) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 23.468 13.549 -13.372) 30.219 1.003 ( 23.468 13.549 13.372) 30.219 1.286 ( 29.383 16.964 -13.536) 36.529 1.286 ( 29.383 16.964 13.536) 36.529 2.605 ( 9.532 5.503 -17.021) 20.270 2.605 ( 9.532 5.503 17.021) 20.270 2.755 ( 19.102 11.029 -3.500) 22.333 2.755 ( 19.102 11.029 3.500) 22.333 3.273 ( 16.430 9.486 -57.631) 60.674 3.273 ( 16.430 9.486 57.631) 60.674 8.474 ( -6.238 -3.601 -32.844) 33.625 8.474 ( -6.238 -3.601 32.844) 33.625 10.182 ( 1.666 0.962 -6.299) 6.586 10.182 ( 1.666 0.962 6.299) 6.586 11.188 ( 65.069 37.568 -32.679) 81.934 11.188 ( 65.069 37.568 32.679) 81.934 11.752 ( -1.320 -0.762 -5.991) 6.182 11.752 ( -1.320 -0.762 5.991) 6.182 11.792 ( 7.000 4.041 -4.017) 9.026 11.792 ( 7.000 4.041 4.017) 9.026 18.947 ( -28.256 -16.314 -7.605) 33.502 18.947 ( -28.256 -16.314 7.605) 33.502 19.913 ( -20.035 -11.567 -12.234) 26.170 19.913 ( -20.035 -11.567 12.234) 26.170 ======================= Grid point 690 (77/111) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 15.458 8.925 -11.327) 21.141 1.476 ( 15.458 8.925 11.327) 21.141 1.670 ( 7.372 4.256 -9.902) 13.058 1.670 ( 7.372 4.256 9.902) 13.058 2.972 ( 22.070 12.742 -15.413) 29.783 2.972 ( 22.070 12.742 15.413) 29.783 3.005 ( 4.393 2.536 -49.078) 49.340 3.005 ( 4.393 2.536 49.078) 49.340 4.235 ( 58.919 34.017 -5.734) 68.275 4.235 ( 58.919 34.017 5.734) 68.275 8.276 ( -10.885 -6.284 -30.085) 32.605 8.276 ( -10.885 -6.284 30.085) 32.605 10.240 ( 3.308 1.910 -6.299) 7.367 10.240 ( 3.308 1.910 6.299) 7.367 11.626 ( -2.282 -1.318 -6.152) 6.693 11.626 ( -2.282 -1.318 6.152) 6.693 11.707 ( -2.501 -1.444 -6.099) 6.748 11.707 ( -2.501 -1.444 6.099) 6.748 12.953 ( 61.680 35.611 -48.790) 86.331 12.953 ( 61.680 35.611 48.790) 86.331 18.057 ( -42.502 -24.538 -11.929) 50.506 18.057 ( -42.502 -24.538 11.929) 50.506 19.539 ( -13.376 -7.723 -18.502) 24.101 19.539 ( -13.376 -7.723 18.502) 24.101 ======================= Grid point 692 (78/111) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 7.069 4.082 -7.449) 11.051 1.725 ( 7.069 4.082 7.449) 11.051 1.765 ( 2.241 1.294 -6.973) 7.438 1.765 ( 2.241 1.294 6.973) 7.438 3.088 ( 3.518 2.031 -53.314) 53.469 3.088 ( 3.518 2.031 53.314) 53.469 3.579 ( 28.703 16.572 -11.001) 34.922 3.579 ( 28.703 16.572 11.001) 34.922 5.686 ( 62.942 36.339 -1.703) 72.699 5.686 ( 62.942 36.339 1.703) 72.699 7.977 ( -14.348 -8.284 -26.052) 30.873 7.977 ( -14.348 -8.284 26.052) 30.873 10.331 ( 4.367 2.522 -6.364) 8.120 10.331 ( 4.367 2.522 6.364) 8.120 11.537 ( -4.689 -2.707 -6.429) 8.406 11.537 ( -4.689 -2.707 6.429) 8.406 11.641 ( -3.098 -1.789 -6.159) 7.123 11.641 ( -3.098 -1.789 6.159) 7.123 14.127 ( 39.556 22.838 -40.249) 60.879 14.127 ( 39.556 22.838 40.249) 60.879 17.149 ( -34.232 -19.764 -7.879) 40.305 17.149 ( -34.232 -19.764 7.879) 40.305 19.233 ( -13.566 -7.833 -17.824) 23.730 19.233 ( -13.566 -7.833 17.824) 23.730 ======================= Grid point 694 (79/111) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 1.750 1.010 -4.438) 4.876 1.807 ( 1.750 1.010 4.438) 4.876 1.843 ( 3.695 2.133 -4.548) 6.236 1.843 ( 3.695 2.133 4.548) 6.236 3.180 ( 4.460 2.575 -49.716) 49.982 3.180 ( 4.460 2.575 49.716) 49.982 4.248 ( 28.259 16.315 -7.536) 33.489 4.248 ( 28.259 16.315 7.536) 33.489 6.946 ( 31.361 18.106 -14.435) 38.983 6.946 ( 31.361 18.106 14.435) 38.983 7.761 ( 9.537 5.506 -11.313) 15.787 7.761 ( 9.537 5.506 11.313) 15.787 10.434 ( 4.372 2.524 -6.413) 8.162 10.434 ( 4.372 2.524 6.413) 8.162 11.428 ( -4.231 -2.443 -6.003) 7.739 11.428 ( -4.231 -2.443 6.003) 7.739 11.570 ( -2.882 -1.664 -6.192) 7.030 11.570 ( -2.882 -1.664 6.192) 7.030 14.812 ( 19.900 11.489 -27.452) 35.800 14.812 ( 19.900 11.489 27.452) 35.800 16.506 ( -20.689 -11.945 -3.513) 24.147 16.506 ( -20.689 -11.945 3.513) 24.147 18.902 ( -15.020 -8.672 -16.593) 24.003 18.902 ( -15.020 -8.672 16.593) 24.003 ======================= Grid point 696 (80/111) ======================= q-point: ( 0.28 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 2.150 1.241 -1.791) 3.061 1.853 ( 2.150 1.241 1.791) 3.061 1.912 ( 2.360 1.363 -2.810) 3.914 1.912 ( 2.360 1.363 2.810) 3.914 3.294 ( 5.323 3.073 -43.815) 44.244 3.294 ( 5.323 3.073 43.815) 44.244 4.868 ( 24.880 14.364 -5.336) 29.220 4.868 ( 24.880 14.364 5.336) 29.220 6.826 ( -21.490 -12.408 -23.610) 34.252 6.826 ( -21.490 -12.408 23.610) 34.252 8.717 ( 52.345 30.221 -2.246) 60.484 8.717 ( 52.345 30.221 2.246) 60.484 10.530 ( 3.879 2.239 -6.347) 7.768 10.530 ( 3.879 2.239 6.347) 7.768 11.368 ( -0.287 -0.166 -5.279) 5.290 11.368 ( -0.287 -0.166 5.279) 5.290 11.508 ( -2.543 -1.468 -6.267) 6.921 11.508 ( -2.543 -1.468 6.267) 6.921 15.064 ( 2.465 1.423 -12.913) 13.223 15.064 ( 2.465 1.423 12.913) 13.223 16.200 ( -6.159 -3.556 -3.615) 7.977 16.200 ( -6.159 -3.556 3.615) 7.977 18.537 ( -16.352 -9.441 -15.263) 24.279 18.537 ( -16.352 -9.441 15.263) 24.279 ======================= Grid point 698 (81/111) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 2.234 1.290 -0.755) 2.688 1.904 ( 2.234 1.290 0.755) 2.688 1.958 ( 1.649 0.952 -1.720) 2.566 1.958 ( 1.649 0.952 1.720) 2.566 3.423 ( 5.659 3.267 -36.585) 37.164 3.423 ( 5.659 3.267 36.585) 37.164 5.393 ( 20.231 11.681 -3.855) 23.677 5.393 ( 20.231 11.681 3.855) 23.677 6.268 ( -25.113 -14.499 -20.120) 35.294 6.268 ( -25.113 -14.499 20.120) 35.294 9.841 ( 41.868 24.172 -1.892) 48.382 9.841 ( 41.868 24.172 1.892) 48.382 10.618 ( 3.839 2.217 -6.178) 7.604 10.618 ( 3.839 2.217 6.178) 7.604 11.446 ( -2.976 -1.718 -6.290) 7.168 11.446 ( -2.976 -1.718 6.290) 7.168 11.465 ( 10.389 5.998 -4.830) 12.932 11.465 ( 10.389 5.998 4.830) 12.932 14.991 ( -7.210 -4.163 -1.227) 8.415 14.991 ( -7.210 -4.163 1.227) 8.416 16.157 ( 0.754 0.435 -9.930) 9.968 16.157 ( 0.754 0.435 9.930) 9.968 18.149 ( -16.943 -9.782 -13.908) 24.004 18.149 ( -16.943 -9.782 13.908) 24.004 ======================= Grid point 700 (82/111) ======================= q-point: ( 0.39 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 1.785 1.030 -1.896) 2.800 1.952 ( 1.785 1.030 1.896) 2.800 1.989 ( 1.097 0.634 -0.988) 1.606 1.989 ( 1.097 0.634 0.988) 1.606 3.550 ( 5.174 2.987 -28.813) 29.426 3.550 ( 5.174 2.987 28.813) 29.426 5.708 ( -22.257 -12.850 -16.239) 30.400 5.708 ( -22.257 -12.850 16.239) 30.400 5.798 ( 14.549 8.400 -2.810) 17.033 5.798 ( 14.549 8.400 2.810) 17.033 10.550 ( 18.904 10.914 -0.769) 21.842 10.550 ( 18.904 10.914 0.769) 21.842 10.711 ( 4.142 2.391 -5.815) 7.529 10.711 ( 4.142 2.391 5.815) 7.529 11.366 ( -3.829 -2.211 -5.943) 7.407 11.366 ( -3.829 -2.211 5.943) 7.407 11.924 ( 28.807 16.632 -4.127) 33.519 11.924 ( 28.807 16.632 4.127) 33.519 14.768 ( -11.825 -6.827 -3.994) 14.226 14.768 ( -11.825 -6.827 3.994) 14.226 16.186 ( 1.277 0.737 -13.773) 13.852 16.186 ( 1.277 0.737 13.773) 13.852 17.769 ( -15.282 -8.823 -12.276) 21.496 17.769 ( -15.282 -8.823 12.276) 21.496 ======================= Grid point 702 (83/111) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 0.978 0.565 -2.458) 2.705 1.984 ( 0.978 0.565 2.458) 2.705 2.009 ( 0.557 0.321 -0.462) 0.791 2.009 ( 0.557 0.321 0.462) 0.791 3.654 ( 3.473 2.005 -21.940) 22.303 3.654 ( 3.473 2.005 21.940) 22.303 5.280 ( -13.668 -7.891 -11.437) 19.491 5.280 ( -13.668 -7.891 11.437) 19.491 6.058 ( 7.714 4.454 -2.146) 9.162 6.058 ( 7.714 4.454 2.146) 9.162 10.803 ( 3.511 2.027 -4.552) 6.096 10.803 ( 3.511 2.027 4.552) 6.096 10.813 ( 5.961 3.441 -0.859) 6.936 10.813 ( 5.961 3.441 0.859) 6.936 11.277 ( -3.514 -2.029 -4.435) 6.011 11.277 ( -3.514 -2.029 4.435) 6.011 12.651 ( 29.656 17.122 -3.877) 34.462 12.651 ( 29.656 17.122 3.877) 34.462 14.450 ( -14.830 -8.562 -5.803) 18.080 14.450 ( -14.830 -8.562 5.803) 18.080 16.208 ( 0.655 0.378 -14.657) 14.677 16.208 ( 0.655 0.378 14.657) 14.677 17.472 ( -9.503 -5.486 -9.463) 14.490 17.472 ( -9.503 -5.486 9.463) 14.490 ======================= Grid point 704 (84/111) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 0.000 0.000 -2.608) 2.608 1.996 ( 0.000 0.000 2.608) 2.608 2.015 ( 0.000 0.000 -0.132) 0.132 2.015 ( 0.000 0.000 0.132) 0.132 3.697 ( 0.000 0.000 -18.861) 18.861 3.697 ( 0.000 0.000 18.861) 18.861 5.115 ( 0.000 0.000 -7.996) 7.996 5.115 ( 0.000 0.000 7.996) 7.996 6.149 ( 0.000 0.000 -1.913) 1.913 6.149 ( 0.000 0.000 1.913) 1.913 10.850 ( 0.000 0.000 -1.886) 1.886 10.850 ( 0.000 0.000 1.886) 1.886 10.878 ( 0.000 0.000 -1.406) 1.406 10.878 ( 0.000 0.000 1.406) 1.406 11.229 ( 0.000 0.000 -0.554) 0.554 11.229 ( -0.000 -0.000 0.554) 0.554 13.068 ( 0.000 0.000 -5.157) 5.157 13.068 ( 0.000 0.000 5.157) 5.157 14.215 ( 0.000 0.000 -7.408) 7.408 14.215 ( 0.000 0.000 7.408) 7.408 16.216 ( 0.000 0.000 -14.200) 14.200 16.216 ( 0.000 0.000 14.200) 14.200 17.358 ( 0.000 0.000 -6.833) 6.833 17.358 ( 0.000 0.000 6.833) 6.833 ======================= Grid point 726 (85/111) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 10.926 18.925 -12.074) 24.966 1.381 ( 10.926 18.925 12.074) 24.966 1.611 ( 6.319 10.944 -11.043) 16.782 1.611 ( 6.319 10.944 11.043) 16.782 2.857 ( 11.526 19.964 -16.503) 28.351 2.857 ( 11.526 19.964 16.503) 28.351 2.971 ( 3.772 6.533 -41.977) 42.650 2.971 ( 3.772 6.533 41.977) 42.650 3.876 ( 29.949 51.872 -12.344) 61.156 3.876 ( 29.949 51.872 12.344) 61.156 8.336 ( -5.748 -9.957 -30.829) 32.903 8.336 ( -5.748 -9.957 30.829) 32.903 10.226 ( 1.967 3.406 -6.179) 7.325 10.226 ( 1.967 3.406 6.179) 7.325 11.636 ( 0.149 0.258 -0.270) 0.402 11.636 ( 0.149 0.258 0.270) 0.402 11.722 ( -1.276 -2.209 -2.877) 3.845 11.722 ( -1.276 -2.209 2.877) 3.845 12.551 ( 37.850 65.558 -47.459) 89.347 12.551 ( 37.850 65.558 47.459) 89.347 18.321 ( -24.330 -42.140 -11.383) 49.973 18.321 ( -24.330 -42.140 11.383) 49.973 19.624 ( -8.267 -14.319 -18.232) 24.612 19.624 ( -8.267 -14.319 18.232) 24.612 ======================= Grid point 728 (86/111) ======================= q-point: ( 0.11 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 6.407 8.653 -8.565) 13.759 1.670 ( 6.407 8.653 8.565) 13.759 1.741 ( 2.540 2.700 -7.925) 8.749 1.741 ( 2.540 2.700 7.925) 8.749 3.055 ( 2.743 2.686 -52.883) 53.022 3.055 ( 2.743 2.686 52.883) 53.022 3.399 ( 20.061 28.915 -12.501) 37.347 3.399 ( 20.061 28.915 12.501) 37.347 5.133 ( 48.684 52.673 -0.560) 71.728 5.133 ( 48.684 52.673 0.560) 71.728 8.081 ( -10.086 -12.806 -27.653) 32.100 8.081 ( -10.086 -12.806 27.653) 32.100 10.314 ( 2.893 5.325 -6.053) 8.565 10.314 ( 2.893 5.325 6.053) 8.565 11.578 ( -3.451 -3.570 -4.789) 6.898 11.578 ( -3.451 -3.570 4.789) 6.898 11.668 ( -2.149 -2.185 -4.893) 5.774 11.668 ( -2.149 -2.185 4.893) 5.774 13.764 ( 36.012 40.804 -44.616) 70.374 13.764 ( 36.012 40.804 44.616) 70.374 17.445 ( -28.907 -33.593 -9.819) 45.393 17.445 ( -28.907 -33.593 9.819) 45.393 19.340 ( -9.968 -11.772 -18.259) 23.903 19.340 ( -9.968 -11.772 18.259) 23.903 ======================= Grid point 730 (87/111) ======================= q-point: ( 0.17 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 1.760 1.272 -4.352) 4.864 1.787 ( 1.760 1.272 4.352) 4.864 1.815 ( 3.149 4.034 -4.091) 6.552 1.815 ( 3.149 4.034 4.091) 6.552 3.136 ( 3.584 2.842 -51.223) 51.427 3.136 ( 3.584 2.842 51.223) 51.427 4.074 ( 21.041 31.730 -8.503) 39.010 4.074 ( 21.041 31.730 8.503) 39.010 6.489 ( 47.932 40.713 -5.446) 63.125 6.489 ( 47.932 40.713 5.446) 63.125 7.767 ( -8.537 -10.789 -20.700) 24.855 7.767 ( -8.537 -10.789 20.700) 24.855 10.426 ( 2.730 6.733 -6.058) 9.460 10.426 ( 2.730 6.733 6.058) 9.460 11.466 ( -4.252 -4.497 -5.656) 8.384 11.466 ( -4.252 -4.497 5.656) 8.384 11.609 ( -2.631 -1.017 -5.889) 6.530 11.609 ( -2.631 -1.017 5.889) 6.530 14.593 ( 23.257 21.994 -33.069) 46.024 14.593 ( 23.257 21.994 33.069) 46.024 16.713 ( -21.917 -22.291 -3.758) 31.486 16.713 ( -21.917 -22.291 3.758) 31.486 19.030 ( -11.886 -12.224 -17.223) 24.235 19.030 ( -11.886 -12.224 17.223) 24.235 ======================= Grid point 732 (88/111) ======================= q-point: ( 0.22 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 1.891 1.109 -2.590) 3.393 1.828 ( 1.891 1.109 2.590) 3.393 1.892 ( 2.117 2.424 -2.992) 4.394 1.892 ( 2.117 2.424 2.992) 4.394 3.238 ( 4.619 3.252 -46.285) 46.629 3.238 ( 4.619 3.252 46.285) 46.629 4.735 ( 17.989 31.314 -5.937) 36.598 4.735 ( 17.989 31.314 5.937) 36.598 6.993 ( -11.122 -11.220 -24.206) 28.905 6.993 ( -11.122 -11.220 24.206) 28.905 8.164 ( 45.471 31.987 -2.209) 55.639 8.164 ( 45.471 31.987 2.209) 55.639 10.536 ( 1.699 7.413 -6.080) 9.737 10.536 ( 1.699 7.413 6.080) 9.737 11.360 ( -2.144 -4.252 -5.169) 7.028 11.360 ( -2.144 -4.252 5.169) 7.028 11.560 ( -2.865 0.793 -6.132) 6.815 11.560 ( -2.865 0.793 6.132) 6.815 15.019 ( 8.122 8.624 -20.322) 23.523 15.019 ( 8.122 8.624 20.322) 23.523 16.262 ( -9.723 -11.820 -3.352) 15.668 16.262 ( -9.723 -11.820 3.352) 15.668 18.682 ( -13.447 -13.128 -16.007) 24.686 18.682 ( -13.447 -13.128 16.007) 24.686 ======================= Grid point 734 (89/111) ======================= q-point: ( 0.28 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 2.249 1.055 -0.467) 2.528 1.876 ( 2.249 1.055 0.467) 2.528 1.943 ( 1.547 1.673 -1.845) 2.932 1.943 ( 1.547 1.673 1.845) 2.932 3.359 ( 5.340 3.391 -39.688) 40.189 3.359 ( 5.340 3.391 39.688) 40.189 5.314 ( 13.322 29.031 -4.134) 32.208 5.314 ( 13.322 29.031 4.134) 32.208 6.516 ( -21.518 -17.437 -21.328) 34.957 6.516 ( -21.518 -17.437 21.328) 34.957 9.335 ( 46.701 30.602 -1.983) 55.869 9.335 ( 46.701 30.602 1.983) 55.869 10.634 ( 0.871 7.842 -5.984) 9.903 10.634 ( 0.871 7.842 5.984) 9.903 11.334 ( 3.962 -2.713 -4.535) 6.605 11.334 ( 3.962 -2.713 4.535) 6.605 11.527 ( -2.802 3.103 -6.119) 7.411 11.527 ( -2.802 3.103 6.119) 7.411 15.072 ( -4.884 -0.634 -6.235) 7.946 15.072 ( -4.884 -0.634 6.235) 7.946 16.122 ( 1.011 -4.119 -7.786) 8.866 16.122 ( 1.011 -4.119 7.786) 8.866 18.303 ( -14.444 -13.798 -14.715) 24.810 18.303 ( -14.444 -13.798 14.715) 24.810 ======================= Grid point 736 (90/111) ======================= q-point: ( 0.33 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 2.179 0.604 -1.572) 2.753 1.924 ( 2.179 0.604 1.572) 2.753 1.981 ( 1.096 1.308 -1.097) 2.029 1.981 ( 1.096 1.308 1.097) 2.029 3.487 ( 5.429 3.054 -32.083) 32.682 3.487 ( 5.429 3.054 32.083) 32.682 5.731 ( 2.887 11.134 -3.339) 11.977 5.731 ( 2.887 11.134 3.339) 11.977 6.007 ( -17.035 -0.629 -12.471) 21.122 6.007 ( -17.035 -0.629 12.471) 21.122 10.267 ( 28.852 17.399 -1.081) 33.709 10.267 ( 28.852 17.399 1.081) 33.709 10.733 ( 1.114 9.127 -5.313) 10.619 10.733 ( 1.114 9.127 5.313) 10.619 11.406 ( 0.959 -0.178 -5.241) 5.331 11.406 ( 0.959 -0.178 5.241) 5.331 11.633 ( 15.804 8.779 -5.101) 18.784 11.633 ( 15.804 8.779 5.101) 18.784 14.903 ( -10.430 -4.595 -1.895) 11.554 14.903 ( -10.430 -4.595 1.895) 11.554 16.141 ( 3.253 -1.881 -12.725) 13.268 16.141 ( 3.253 -1.881 12.725) 13.268 17.914 ( -14.109 -13.396 -13.271) 23.550 17.914 ( -14.109 -13.396 13.271) 23.550 ======================= Grid point 738 (91/111) ======================= q-point: ( 0.39 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 1.703 -0.095 -2.250) 2.823 1.961 ( 1.703 -0.095 2.250) 2.823 2.008 ( 0.595 1.069 -0.624) 1.373 2.008 ( 0.595 1.069 0.624) 1.373 3.602 ( 4.603 2.112 -24.467) 24.986 3.602 ( 4.603 2.112 24.467) 24.986 5.415 ( -14.710 -14.831 -13.344) 24.787 5.415 ( -14.710 -14.831 13.344) 24.787 6.166 ( -1.158 26.747 -1.891) 26.839 6.166 ( -1.158 26.747 1.891) 26.839 10.660 ( 9.495 1.609 -2.655) 9.989 10.660 ( 9.495 1.609 2.655) 9.989 10.858 ( 1.238 10.061 -2.697) 10.489 10.858 ( 1.238 10.061 2.697) 10.489 11.371 ( -5.083 3.432 -4.721) 7.739 11.371 ( -5.083 3.432 4.721) 7.739 12.233 ( 34.249 12.816 -3.919) 36.778 12.233 ( 34.249 12.816 3.919) 36.778 14.630 ( -14.263 -6.541 -4.786) 16.405 14.630 ( -14.263 -6.541 4.786) 16.405 16.175 ( 2.505 -1.724 -14.591) 14.904 16.175 ( 2.505 -1.724 14.591) 14.904 17.568 ( -10.722 -10.825 -11.043) 18.817 17.568 ( -10.722 -10.825 11.043) 18.817 ======================= Grid point 740 (92/111) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 0.994 -0.756 -2.359) 2.669 1.980 ( 0.994 -0.756 2.359) 2.669 2.022 ( -0.009 0.773 -0.311) 0.833 2.022 ( -0.009 0.773 0.311) 0.833 3.678 ( 2.257 0.363 -18.953) 19.090 3.678 ( 2.257 0.363 18.953) 19.090 5.120 ( -4.882 -7.627 -8.902) 12.698 5.120 ( -4.882 -7.627 8.902) 12.698 6.340 ( -8.007 22.881 -1.701) 24.301 6.340 ( -8.007 22.881 1.701) 24.301 10.761 ( 4.570 -3.440 -4.137) 7.059 10.761 ( 4.570 -3.440 4.137) 7.059 10.943 ( -1.429 6.690 -1.139) 6.935 10.943 ( -1.429 6.690 1.139) 6.935 11.326 ( -5.488 6.746 -2.064) 8.938 11.326 ( -5.488 6.746 2.064) 8.938 12.865 ( 23.076 2.612 -4.545) 23.664 12.865 ( 23.076 2.612 4.546) 23.664 14.319 ( -12.295 -3.094 -6.565) 14.277 14.319 ( -12.295 -3.094 6.565) 14.277 16.192 ( 1.631 -1.985 -14.161) 14.392 16.192 ( 1.631 -1.985 14.161) 14.392 17.356 ( -3.170 -5.848 -7.444) 9.983 17.356 ( -3.170 -5.848 7.444) 9.983 ======================= Grid point 764 (93/111) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 1.120 1.941 -3.961) 4.551 1.778 ( 1.120 1.941 3.961) 4.551 1.809 ( 2.693 4.664 -3.463) 6.403 1.809 ( 2.693 4.664 3.463) 6.403 3.118 ( 2.130 3.688 -51.498) 51.674 3.118 ( 2.130 3.688 51.498) 51.674 4.069 ( 20.797 36.021 -8.837) 42.522 4.069 ( 20.797 36.021 8.837) 42.522 6.254 ( 32.397 56.114 -3.574) 64.893 6.254 ( 32.397 56.114 3.574) 64.893 7.789 ( -8.509 -14.738 -22.381) 28.116 7.789 ( -8.509 -14.738 22.381) 28.116 10.442 ( 4.063 7.037 -5.684) 9.917 10.442 ( 4.063 7.037 5.684) 9.917 11.482 ( -3.319 -5.749 -4.994) 8.307 11.482 ( -3.319 -5.749 4.994) 8.307 11.629 ( -0.950 -1.646 -5.515) 5.833 11.629 ( -0.950 -1.646 5.515) 5.833 14.493 ( 17.695 30.649 -35.309) 49.992 14.493 ( 17.695 30.649 35.309) 49.992 16.795 ( -17.093 -29.605 -3.492) 34.363 16.795 ( -17.093 -29.605 3.492) 34.363 19.072 ( -8.583 -14.866 -17.519) 24.527 19.072 ( -8.583 -14.866 17.519) 24.527 ======================= Grid point 766 (94/111) ======================= q-point: ( 0.17 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 1.277 1.369 -2.891) 3.444 1.813 ( 1.277 1.369 2.891) 3.444 1.885 ( 1.819 2.876 -2.752) 4.376 1.885 ( 1.819 2.876 2.752) 4.376 3.204 ( 3.326 3.932 -47.310) 47.590 3.204 ( 3.326 3.932 47.310) 47.590 4.791 ( 18.410 38.048 -6.146) 42.712 4.791 ( 18.410 38.048 6.146) 42.712 7.007 ( 0.851 -0.768 -22.273) 22.302 7.007 ( 0.851 -0.768 22.273) 22.302 7.837 ( 26.454 29.261 -1.549) 39.477 7.837 ( 26.454 29.261 1.549) 39.477 10.583 ( 2.988 8.413 -5.571) 10.523 10.583 ( 2.988 8.413 5.571) 10.523 11.362 ( -3.448 -5.494 -4.742) 8.035 11.362 ( -3.448 -5.494 4.742) 8.035 11.604 ( -1.166 0.458 -6.018) 6.147 11.604 ( -1.166 0.458 6.018) 6.147 14.972 ( 10.484 15.140 -25.276) 31.274 14.972 ( 10.484 15.140 25.276) 31.274 16.297 ( -11.610 -18.227 -3.474) 21.888 16.297 ( -11.610 -18.227 3.474) 21.888 18.747 ( -10.910 -15.829 -16.598) 25.398 18.747 ( -10.910 -15.829 16.598) 25.398 ======================= Grid point 768 (95/111) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 1.720 1.212 -0.537) 2.171 1.852 ( 1.720 1.212 0.537) 2.171 1.936 ( 1.405 1.984 -1.659) 2.943 1.936 ( 1.405 1.984 1.659) 2.943 3.311 ( 4.310 3.949 -41.424) 41.834 3.311 ( 4.310 3.949 41.424) 41.834 5.444 ( 12.389 36.888 -3.857) 39.104 5.444 ( 12.389 36.888 3.857) 39.104 6.667 ( -16.435 -18.049 -21.630) 32.615 6.667 ( -16.435 -18.049 21.630) 32.615 8.884 ( 42.609 37.802 -2.090) 56.999 8.884 ( 42.609 37.802 2.090) 56.999 10.707 ( 1.342 8.747 -5.658) 10.503 10.707 ( 1.342 8.747 5.658) 10.503 11.274 ( -0.659 -3.819 -3.787) 5.419 11.274 ( -0.659 -3.819 3.787) 5.419 11.597 ( -1.508 2.698 -6.091) 6.830 11.597 ( -1.508 2.698 6.091) 6.830 15.144 ( -1.434 3.577 -13.170) 13.723 15.144 ( -1.434 3.577 13.170) 13.723 16.052 ( -1.021 -8.609 -8.375) 12.054 16.052 ( -1.021 -8.609 8.375) 12.054 18.380 ( -12.303 -16.736 -15.542) 25.942 18.380 ( -12.303 -16.736 15.542) 25.942 ======================= Grid point 770 (96/111) ======================= q-point: ( 0.28 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 1.898 0.722 -1.420) 2.478 1.894 ( 1.898 0.722 1.420) 2.478 1.976 ( 1.148 1.516 -0.997) 2.147 1.976 ( 1.148 1.516 0.997) 2.147 3.429 ( 4.827 3.518 -34.266) 34.783 3.429 ( 4.827 3.518 34.266) 34.783 5.835 ( -3.400 5.158 -7.655) 9.837 5.835 ( -3.400 5.158 7.655) 9.837 6.310 ( -9.666 14.076 -8.292) 18.982 6.310 ( -9.666 14.076 8.292) 18.982 9.921 ( 35.571 27.231 -1.502) 44.823 9.921 ( 35.571 27.231 1.502) 44.823 10.815 ( 1.362 9.139 -5.363) 10.684 10.815 ( 1.362 9.139 5.363) 10.684 11.292 ( 6.544 -0.724 -3.070) 7.265 11.292 ( 6.544 -0.724 3.070) 7.265 11.610 ( -0.672 4.723 -5.997) 7.663 11.610 ( -0.672 4.723 5.997) 7.663 15.041 ( -9.294 -2.276 -2.309) 9.843 15.041 ( -9.294 -2.276 2.309) 9.843 16.038 ( 4.687 -4.103 -12.765) 14.204 16.038 ( 4.687 -4.103 12.765) 14.204 17.992 ( -12.554 -16.779 -14.274) 25.355 17.992 ( -12.554 -16.779 14.274) 25.355 ======================= Grid point 772 (97/111) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 1.711 0.012 -2.365) 2.919 1.930 ( 1.711 0.012 2.365) 2.919 2.006 ( 0.830 1.160 -0.640) 1.563 2.006 ( 0.830 1.160 0.640) 1.563 3.543 ( 4.632 2.525 -26.430) 26.952 3.543 ( 4.632 2.525 26.430) 26.952 5.499 ( -14.218 -18.386 -14.189) 27.231 5.499 ( -14.218 -18.386 14.189) 27.231 6.572 ( -4.361 40.547 -1.471) 40.807 6.572 ( -4.361 40.547 1.471) 40.807 10.520 ( 12.061 8.057 -1.781) 14.613 10.520 ( 12.061 8.057 1.781) 14.613 10.953 ( 1.497 11.450 -2.430) 11.800 10.953 ( 1.497 11.450 2.430) 11.800 11.462 ( 3.550 5.964 -3.289) 7.680 11.462 ( 3.550 5.964 3.289) 7.680 11.793 ( 22.641 6.352 -5.341) 24.114 11.793 ( 22.641 6.352 5.341) 24.114 14.814 ( -12.854 -3.833 -2.715) 13.685 14.814 ( -12.854 -3.833 2.715) 13.685 16.086 ( 4.573 -3.556 -14.623) 15.728 16.086 ( 4.573 -3.556 14.623) 15.728 17.625 ( -10.705 -14.930 -12.378) 22.152 17.625 ( -10.705 -14.930 12.378) 22.152 ======================= Grid point 774 (98/111) ======================= q-point: ( 0.39 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 1.264 -0.649 -2.666) 3.021 1.952 ( 1.264 -0.649 2.666) 3.021 2.027 ( 0.373 0.775 -0.383) 0.942 2.027 ( 0.373 0.775 0.383) 0.942 3.633 ( 3.398 0.928 -19.279) 19.598 3.633 ( 3.398 0.928 19.279) 19.598 5.129 ( -8.249 -13.314 -10.219) 18.701 5.129 ( -8.249 -13.314 10.219) 18.701 6.841 ( -11.842 39.581 -1.425) 41.339 6.841 ( -11.842 39.581 1.425) 41.339 10.659 ( 3.844 -1.364 -4.711) 6.232 10.659 ( 3.844 -1.364 4.711) 6.232 11.054 ( -1.724 9.096 -0.829) 9.295 11.054 ( -1.724 9.096 0.829) 9.295 11.505 ( -4.850 9.150 -2.394) 10.629 11.505 ( -4.850 9.150 2.394) 10.629 12.385 ( 32.415 0.934 -4.166) 32.695 12.385 ( 32.415 0.934 4.166) 32.695 14.536 ( -14.637 -1.761 -5.036) 15.579 14.536 ( -14.637 -1.761 5.036) 15.579 16.118 ( 3.445 -3.899 -14.064) 14.996 16.118 ( 3.445 -3.899 14.064) 14.996 17.349 ( -5.437 -10.677 -8.862) 14.903 17.349 ( -5.437 -10.677 8.862) 14.903 ======================= Grid point 776 (99/111) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 0.655 -1.135 -2.714) 3.014 1.960 ( 0.655 -1.135 2.714) 3.014 2.034 ( -0.221 0.382 -0.221) 0.493 2.034 ( -0.221 0.382 0.221) 0.493 3.669 ( 0.636 -1.101 -16.005) 16.055 3.669 ( 0.636 -1.101 16.005) 16.055 4.985 ( 3.284 -5.687 -7.257) 9.787 4.985 ( 3.284 -5.687 7.257) 9.787 6.939 ( -20.558 35.607 -1.248) 41.135 6.939 ( -20.558 35.607 1.248) 41.135 10.681 ( 2.273 -3.937 -5.390) 7.051 10.681 ( 2.273 -3.937 5.390) 7.051 11.084 ( -4.124 7.144 -0.392) 8.258 11.084 ( -4.124 7.144 0.392) 8.258 11.507 ( -5.877 10.180 -0.431) 11.762 11.507 ( -5.877 10.180 0.431) 11.762 12.715 ( 9.964 -17.257 -4.619) 20.456 12.715 ( 9.964 -17.257 4.619) 20.456 14.368 ( -4.539 7.861 -6.207) 10.997 14.368 ( -4.539 7.861 6.207) 10.997 16.128 ( 2.523 -4.370 -12.969) 13.917 16.128 ( 2.523 -4.370 12.970) 13.917 17.244 ( 2.994 -5.185 -5.443) 8.092 17.244 ( 2.994 -5.185 5.443) 8.092 ======================= Grid point 804 (100/111) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 0.931 1.613 -0.613) 1.961 1.843 ( 0.931 1.613 0.613) 1.961 1.934 ( 1.220 2.113 -1.554) 2.892 1.934 ( 1.220 2.113 1.554) 2.892 3.293 ( 2.788 4.829 -41.982) 42.351 3.293 ( 2.788 4.829 41.982) 42.351 5.536 ( 19.659 34.051 -3.468) 39.471 5.536 ( 19.659 34.051 3.468) 39.471 6.722 ( -10.942 -18.951 -21.533) 30.700 6.722 ( -10.942 -18.951 21.533) 30.700 8.689 ( 27.623 47.845 -2.166) 55.289 8.689 ( 27.623 47.845 2.166) 55.289 10.741 ( 3.926 6.800 -5.568) 9.626 10.741 ( 3.926 6.800 5.568) 9.626 11.264 ( -2.132 -3.692 -3.302) 5.392 11.264 ( -2.132 -3.692 3.302) 5.392 11.625 ( 0.888 1.539 -6.041) 6.297 11.625 ( 0.888 1.539 6.041) 6.297 15.178 ( 2.762 4.783 -17.072) 17.944 15.178 ( 2.762 4.783 17.072) 17.944 16.012 ( -5.415 -9.380 -9.950) 14.708 16.012 ( -5.415 -9.380 9.950) 14.708 18.402 ( -10.582 -18.329 -15.905) 26.474 18.402 ( -10.582 -18.329 15.905) 26.474 ======================= Grid point 806 (101/111) ======================= q-point: ( 0.22 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 1.204 1.105 -1.327) 2.105 1.876 ( 1.204 1.105 1.327) 2.105 1.972 ( 1.053 1.620 -0.895) 2.130 1.972 ( 1.053 1.620 0.895) 2.130 3.395 ( 3.545 4.332 -35.378) 35.818 3.395 ( 3.545 4.332 35.378) 35.818 5.913 ( -5.005 -4.693 -11.030) 12.989 5.913 ( -5.005 -4.693 11.030) 12.989 6.568 ( 3.632 22.400 -4.775) 23.190 6.568 ( 3.632 22.400 4.775) 23.190 9.643 ( 31.160 37.210 -1.778) 48.566 9.643 ( 31.160 37.210 1.778) 48.566 10.846 ( 2.185 4.105 -6.094) 7.666 10.846 ( 2.185 4.105 6.094) 7.666 11.234 ( 0.908 0.573 -1.581) 1.911 11.234 ( 0.908 0.573 1.581) 1.911 11.662 ( 0.272 3.623 -5.847) 6.884 11.662 ( 0.272 3.623 5.847) 6.884 15.159 ( -5.586 -1.949 -7.629) 9.655 15.159 ( -5.586 -1.949 7.629) 9.655 15.926 ( 2.167 -3.905 -14.872) 15.528 15.926 ( 2.167 -3.905 14.872) 15.528 18.022 ( -11.457 -18.609 -14.978) 26.494 18.022 ( -11.457 -18.609 14.978) 26.494 ======================= Grid point 808 (102/111) ======================= q-point: ( 0.28 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 1.266 0.373 -2.482) 2.811 1.905 ( 1.266 0.373 2.482) 2.811 2.003 ( 0.875 1.211 -0.603) 1.611 2.003 ( 0.875 1.211 0.603) 1.611 3.498 ( 3.782 3.271 -27.744) 28.191 3.498 ( 3.782 3.271 27.744) 28.191 5.544 ( -13.584 -20.655 -14.662) 28.742 5.544 ( -13.584 -20.655 14.662) 28.742 7.038 ( 2.990 44.494 -1.659) 44.625 7.038 ( 2.990 44.494 1.659) 44.625 10.406 ( 17.294 20.481 -0.176) 26.806 10.406 ( 17.294 20.481 0.176) 26.806 10.961 ( 8.781 5.044 -4.697) 11.163 10.961 ( 8.781 5.044 4.697) 11.163 11.324 ( 8.563 3.657 -0.777) 9.344 11.324 ( 8.563 3.657 0.777) 9.344 11.707 ( 0.358 4.836 -5.559) 7.377 11.707 ( 0.358 4.836 5.559) 7.377 14.991 ( -10.318 -2.314 -1.047) 10.625 14.991 ( -10.318 -2.314 1.047) 10.625 15.958 ( 4.905 -3.924 -15.810) 17.012 15.958 ( 4.905 -3.924 15.810) 17.012 17.646 ( -10.491 -17.278 -13.438) 24.273 17.646 ( -10.491 -17.278 13.438) 24.273 ======================= Grid point 810 (103/111) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 1.121 -0.317 -2.997) 3.215 1.926 ( 1.121 -0.317 2.997) 3.215 2.026 ( 0.579 0.774 -0.412) 1.051 2.026 ( 0.579 0.774 0.412) 1.051 3.586 ( 3.304 1.681 -19.786) 20.130 3.586 ( 3.304 1.681 19.786) 20.130 5.137 ( -10.073 -16.891 -10.948) 22.508 5.137 ( -10.073 -16.891 10.948) 22.508 7.471 ( -7.447 47.775 -1.522) 48.376 7.471 ( -7.447 47.775 1.522) 48.376 10.620 ( 0.714 2.660 -4.631) 5.389 10.620 ( 0.714 2.660 4.631) 5.389 11.157 ( 1.530 8.648 -0.558) 8.800 11.157 ( 1.530 8.648 0.558) 8.800 11.619 ( 8.060 8.050 -1.491) 11.489 11.619 ( 8.060 8.050 1.491) 11.489 11.849 ( 20.651 -1.426 -5.782) 21.493 11.849 ( 20.651 -1.426 5.782) 21.493 14.776 ( -12.944 0.807 -2.654) 13.238 14.776 ( -12.944 0.807 2.654) 13.238 15.998 ( 4.745 -5.257 -14.314) 15.970 15.998 ( 4.745 -5.257 14.314) 15.970 17.332 ( -6.911 -13.740 -10.405) 18.569 17.332 ( -6.911 -13.740 10.405) 18.569 ======================= Grid point 812 (104/111) ======================= q-point: ( 0.39 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 0.796 -0.825 -3.180) 3.380 1.937 ( 0.796 -0.825 3.180) 3.380 2.038 ( 0.150 0.359 -0.186) 0.432 2.038 ( 0.150 0.359 0.186) 0.432 3.640 ( 1.802 -0.210 -13.761) 13.880 3.640 ( 1.802 -0.210 13.761) 13.880 4.892 ( -1.697 -10.092 -6.650) 12.204 4.892 ( -1.697 -10.092 6.650) 12.204 7.714 ( -19.401 46.237 -1.084) 50.154 7.714 ( -19.401 46.237 1.084) 50.154 10.623 ( 0.560 -1.755 -6.175) 6.444 10.623 ( 0.560 -1.755 6.175) 6.444 11.218 ( -2.685 7.131 -0.248) 7.624 11.218 ( -2.685 7.131 0.248) 7.624 11.701 ( -4.217 9.489 -0.867) 10.420 11.701 ( -4.217 9.489 0.867) 10.420 12.228 ( 24.191 -16.787 -4.181) 29.740 12.228 ( 24.191 -16.787 4.181) 29.740 14.596 ( -11.108 7.894 -4.377) 14.313 14.596 ( -11.108 7.894 4.377) 14.313 16.016 ( 4.107 -6.293 -11.528) 13.761 16.016 ( 4.107 -6.293 11.528) 13.761 17.152 ( -0.433 -8.684 -5.260) 10.162 17.152 ( -0.433 -8.684 5.260) 10.162 ======================= Grid point 842 (105/111) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 0.495 0.858 -2.523) 2.710 1.895 ( 0.495 0.858 2.523) 2.710 2.001 ( 0.752 1.302 -0.584) 1.613 2.001 ( 0.752 1.302 0.584) 1.613 3.481 ( 2.400 4.157 -28.214) 28.620 3.481 ( 2.400 4.157 28.214) 28.620 5.558 ( -12.628 -21.873 -14.812) 29.280 5.558 ( -12.628 -21.873 14.812) 29.280 7.255 ( 21.388 37.045 -1.891) 42.818 7.255 ( 21.388 37.045 1.891) 42.818 10.351 ( 18.471 31.993 -1.675) 36.981 10.351 ( 18.471 31.993 1.675) 36.981 10.873 ( -0.046 -0.080 -6.744) 6.745 10.873 ( -0.046 -0.080 6.744) 6.745 11.292 ( 2.502 4.334 -0.328) 5.015 11.292 ( 2.502 4.334 0.328) 5.015 11.736 ( 2.085 3.611 -5.204) 6.668 11.736 ( 2.085 3.611 5.204) 6.668 15.081 ( -3.069 -5.316 -3.709) 7.172 15.081 ( -3.069 -5.316 3.709) 7.172 15.884 ( -0.466 -0.806 -17.372) 17.397 15.884 ( -0.466 -0.806 17.372) 17.397 17.649 ( -10.402 -18.016 -13.863) 25.000 17.649 ( -10.402 -18.016 13.863) 25.000 ======================= Grid point 844 (106/111) ======================= q-point: ( 0.28 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 0.584 0.147 -3.183) 3.239 1.910 ( 0.584 0.147 3.183) 3.239 2.024 ( 0.567 0.839 -0.429) 1.099 2.024 ( 0.567 0.839 0.429) 1.099 3.557 ( 2.352 2.536 -20.181) 20.475 3.557 ( 2.352 2.536 20.181) 20.475 5.141 ( -10.818 -18.587 -11.189) 24.242 5.141 ( -10.818 -18.587 11.189) 24.242 7.948 ( 9.723 44.893 -1.919) 45.974 7.948 ( 9.723 44.893 1.919) 45.974 10.716 ( -5.199 9.670 -4.037) 11.697 10.716 ( -5.199 9.670 4.037) 11.697 11.044 ( 20.534 4.049 -1.891) 21.015 11.044 ( 20.534 4.049 1.891) 21.015 11.390 ( 6.000 1.644 -1.741) 6.460 11.390 ( 6.000 1.644 1.741) 6.460 11.803 ( 0.686 4.706 -4.007) 6.218 11.803 ( 0.686 4.706 4.007) 6.218 14.966 ( -6.737 0.176 -0.568) 6.763 14.966 ( -6.737 0.176 0.568) 6.763 15.877 ( 2.260 -4.314 -15.572) 16.316 15.877 ( 2.260 -4.314 15.572) 16.316 17.318 ( -8.089 -14.866 -11.431) 20.423 17.318 ( -8.089 -14.866 11.431) 20.423 ======================= Grid point 846 (107/111) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.560 -0.384 -3.520) 3.585 1.919 ( 0.560 -0.384 3.520) 3.585 2.038 ( 0.303 0.402 -0.237) 0.557 2.038 ( 0.303 0.402 0.237) 0.557 3.610 ( 1.737 0.666 -12.524) 12.662 3.610 ( 1.737 0.666 12.524) 12.662 4.840 ( -5.195 -12.391 -6.390) 14.878 4.840 ( -5.195 -12.391 6.390) 14.878 8.455 ( -7.091 49.529 -1.346) 50.052 8.455 ( -7.091 49.529 1.346) 50.052 10.651 ( -5.241 0.820 -6.496) 8.387 10.651 ( -5.241 0.820 6.496) 8.387 11.300 ( 2.280 5.410 -0.069) 5.871 11.300 ( 2.280 5.410 0.069) 5.871 11.594 ( 23.035 -15.070 -2.449) 27.635 11.594 ( 23.035 -15.070 2.449) 27.635 11.851 ( -1.044 5.332 -2.384) 5.933 11.851 ( -1.044 5.332 2.384) 5.933 14.865 ( -9.133 8.005 -1.657) 12.257 14.865 ( -9.133 8.005 1.657) 12.257 15.871 ( 3.895 -7.482 -11.021) 13.878 15.871 ( 3.895 -7.482 11.021) 13.878 17.089 ( -3.341 -10.221 -6.815) 12.731 17.089 ( -3.341 -10.221 6.815) 12.731 ======================= Grid point 848 (108/111) ======================= q-point: ( 0.39 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 0.385 -0.666 -3.629) 3.710 1.921 ( 0.385 -0.666 3.629) 3.710 2.042 ( -0.051 0.089 -0.033) 0.108 2.042 ( -0.051 0.089 0.033) 0.108 3.628 ( 0.446 -0.773 -8.964) 9.009 3.628 ( 0.446 -0.773 8.964) 9.009 4.730 ( 3.482 -6.030 -3.546) 7.814 4.730 ( 3.482 -6.030 3.546) 7.814 8.651 ( -26.305 45.561 -0.962) 52.619 8.651 ( -26.305 45.561 0.962) 52.619 10.602 ( 0.020 -0.034 -7.129) 7.129 10.602 ( 0.020 -0.034 7.129) 7.129 11.336 ( -2.604 4.511 -0.423) 5.226 11.336 ( -2.604 4.511 0.423) 5.226 11.736 ( 16.780 -29.064 -2.422) 33.647 11.736 ( 16.780 -29.064 2.422) 33.647 11.869 ( -3.052 5.285 -1.098) 6.201 11.869 ( -3.052 5.285 1.098) 6.201 14.823 ( -7.780 13.475 -2.338) 15.734 14.823 ( -7.780 13.475 2.338) 15.734 15.866 ( 4.914 -8.511 -7.551) 12.393 15.866 ( 4.914 -8.511 7.551) 12.393 17.007 ( 3.228 -5.591 -1.359) 6.598 17.007 ( 3.228 -5.591 1.359) 6.598 ======================= Grid point 882 (109/111) ======================= q-point: ( 0.28 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 0.025 0.043 -3.641) 3.642 1.912 ( 0.025 0.043 3.641) 3.642 2.037 ( 0.270 0.468 -0.265) 0.602 2.037 ( 0.270 0.468 0.265) 0.602 3.597 ( 0.824 1.427 -12.158) 12.270 3.597 ( 0.824 1.427 12.158) 12.270 4.823 ( -7.266 -12.586 -6.266) 15.826 4.823 ( -7.266 -12.586 6.266) 15.826 8.801 ( 22.475 38.927 -1.729) 44.983 8.801 ( 22.475 38.927 1.729) 44.983 10.789 ( -1.233 -2.136 -7.724) 8.108 10.789 ( -1.233 -2.136 7.724) 8.108 11.109 ( 0.636 1.101 -1.254) 1.786 11.109 ( 0.636 1.101 1.254) 1.786 11.389 ( -0.239 -0.414 -2.679) 2.721 11.389 ( -0.239 -0.414 2.679) 2.721 11.894 ( 2.348 4.067 -1.973) 5.093 11.894 ( 2.348 4.067 1.973) 5.093 15.003 ( 1.879 3.254 -0.493) 3.790 15.003 ( 1.879 3.254 0.493) 3.790 15.784 ( -2.781 -4.817 -11.747) 12.997 15.784 ( -2.781 -4.817 11.747) 12.997 17.066 ( -5.707 -9.885 -7.664) 13.749 17.066 ( -5.707 -9.885 7.664) 13.749 ======================= Grid point 884 (110/111) ======================= q-point: ( 0.33 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 0.151 -0.247 -3.888) 3.898 1.912 ( 0.151 -0.247 3.888) 3.898 2.043 ( 0.084 0.150 -0.087) 0.192 2.043 ( 0.084 0.150 0.087) 0.192 3.615 ( 0.469 -0.019 -6.193) 6.211 3.615 ( 0.469 -0.019 6.193) 6.211 4.650 ( -1.414 -6.372 -1.940) 6.809 4.650 ( -1.414 -6.372 1.940) 6.809 9.433 ( -3.691 47.202 -1.256) 47.363 9.433 ( -3.691 47.202 1.256) 47.363 10.658 ( -8.973 -0.395 -7.261) 11.549 10.658 ( -8.973 -0.395 7.261) 11.549 11.098 ( 16.521 -30.139 -2.319) 34.449 11.098 ( 16.521 -30.139 2.319) 34.449 11.400 ( -0.359 2.335 -0.977) 2.557 11.400 ( -0.359 2.335 0.977) 2.557 11.953 ( -0.329 3.772 -0.642) 3.840 11.953 ( -0.329 3.772 0.642) 3.840 15.070 ( -3.634 11.161 -0.934) 11.775 15.070 ( -3.634 11.161 0.935) 11.775 15.701 ( 2.107 -9.027 -5.299) 10.677 15.701 ( 2.107 -9.027 5.299) 10.677 16.931 ( -0.861 -5.346 -2.654) 6.030 16.931 ( -0.861 -5.346 2.654) 6.030 ======================= Grid point 920 (111/111) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( -0.000 -0.000 -4.023) 4.023 1.909 ( -0.000 -0.000 4.023) 4.023 2.044 ( -0.000 -0.000 0.000) 0.000 2.044 ( -0.000 -0.000 0.000) 0.000 3.614 ( -0.000 -0.000 -3.573) 3.573 3.614 ( -0.000 -0.000 3.573) 3.573 4.586 ( -0.000 -0.000 -0.000) 0.000 4.586 ( -0.000 -0.000 0.000) 0.000 10.273 ( -0.000 -0.000 0.000) 0.000 10.273 ( 0.000 0.000 0.000) 0.000 10.377 ( -0.000 -0.000 0.000) 0.000 10.377 ( 0.000 0.000 0.000) 0.000 10.702 ( -0.000 -0.000 -9.028) 9.028 10.702 ( 0.000 0.000 9.028) 9.028 11.427 ( -0.000 -0.000 0.000) 0.000 11.427 ( -0.000 -0.000 0.000) 0.000 11.991 ( -0.000 -0.000 0.000) 0.000 11.991 ( -0.000 -0.000 0.000) 0.000 15.222 ( 0.000 0.000 -4.543) 4.543 15.222 ( -0.000 -0.000 4.543) 4.543 15.574 ( -0.000 -0.000 0.000) 0.000 15.574 ( -0.000 -0.000 0.000) 0.000 16.877 ( -0.000 -0.000 0.000) 0.000 16.877 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/31104 10.0 1494.456 1494.456 543.159 -0.000 -0.000 -0.000 3/31104 20.0 868.494 868.494 499.132 0.000 -0.000 -0.000 3/31104 30.0 464.829 464.829 469.982 0.000 -0.000 -0.000 3/31104 40.0 305.055 305.055 409.709 0.000 -0.000 -0.000 3/31104 50.0 225.388 225.388 350.150 0.000 -0.000 -0.000 3/31104 60.0 176.148 176.148 297.491 0.000 -0.000 -0.000 3/31104 70.0 141.648 141.648 252.676 0.000 -0.000 -0.000 3/31104 80.0 116.199 116.199 215.409 0.000 -0.000 -0.000 3/31104 90.0 97.048 97.048 184.849 0.000 -0.000 -0.000 3/31104 100.0 82.453 82.453 159.946 0.000 -0.000 -0.000 3/31104 110.0 71.184 71.184 139.659 0.000 -0.000 -0.000 3/31104 120.0 62.357 62.357 123.074 0.000 -0.000 -0.000 3/31104 130.0 55.336 55.336 109.434 0.000 -0.000 -0.000 3/31104 140.0 49.665 49.665 98.133 0.000 -0.000 -0.000 3/31104 150.0 45.016 45.016 88.694 0.000 -0.000 -0.000 3/31104 160.0 41.152 41.152 80.743 0.000 -0.000 -0.000 3/31104 170.0 37.900 37.900 73.990 0.000 -0.000 -0.000 3/31104 180.0 35.130 35.130 68.208 0.000 -0.000 -0.000 3/31104 190.0 32.746 32.746 63.217 0.000 -0.000 -0.000 3/31104 200.0 30.674 30.674 58.879 0.000 -0.000 -0.000 3/31104 210.0 28.857 28.857 55.080 0.000 -0.000 -0.000 3/31104 220.0 27.252 27.252 51.732 0.000 -0.000 -0.000 3/31104 230.0 25.823 25.823 48.762 0.000 -0.000 -0.000 3/31104 240.0 24.543 24.543 46.114 0.000 -0.000 -0.000 3/31104 250.0 23.390 23.390 43.739 0.000 -0.000 -0.000 3/31104 260.0 22.345 22.345 41.598 0.000 -0.000 -0.000 3/31104 270.0 21.394 21.394 39.660 0.000 -0.000 -0.000 3/31104 280.0 20.524 20.524 37.897 0.000 -0.000 -0.000 3/31104 290.0 19.725 19.725 36.288 0.000 -0.000 -0.000 3/31104 300.0 18.989 18.989 34.813 0.000 -0.000 -0.000 3/31104 310.0 18.308 18.308 33.456 0.000 -0.000 -0.000 3/31104 320.0 17.677 17.677 32.203 0.000 -0.000 -0.000 3/31104 330.0 17.089 17.089 31.044 0.000 -0.000 -0.000 3/31104 340.0 16.541 16.541 29.968 0.000 -0.000 -0.000 3/31104 350.0 16.028 16.028 28.967 0.000 -0.000 -0.000 3/31104 360.0 15.547 15.547 28.032 0.000 -0.000 -0.000 3/31104 370.0 15.095 15.095 27.158 0.000 -0.000 -0.000 3/31104 380.0 14.670 14.670 26.339 0.000 -0.000 -0.000 3/31104 390.0 14.268 14.268 25.569 0.000 -0.000 -0.000 3/31104 400.0 13.889 13.889 24.845 0.000 -0.000 -0.000 3/31104 410.0 13.530 13.530 24.162 0.000 -0.000 -0.000 3/31104 420.0 13.190 13.190 23.517 0.000 -0.000 -0.000 3/31104 430.0 12.867 12.867 22.906 0.000 -0.000 -0.000 3/31104 440.0 12.559 12.559 22.328 0.000 -0.000 -0.000 3/31104 450.0 12.267 12.267 21.779 0.000 -0.000 -0.000 3/31104 460.0 11.988 11.988 21.257 0.000 -0.000 -0.000 3/31104 470.0 11.722 11.722 20.760 0.000 -0.000 -0.000 3/31104 480.0 11.467 11.467 20.287 0.000 -0.000 -0.000 3/31104 490.0 11.224 11.224 19.836 0.000 -0.000 -0.000 3/31104 500.0 10.991 10.991 19.405 0.000 -0.000 -0.000 3/31104 510.0 10.768 10.768 18.993 0.000 -0.000 -0.000 3/31104 520.0 10.553 10.553 18.598 0.000 -0.000 -0.000 3/31104 530.0 10.348 10.348 18.220 0.000 -0.000 -0.000 3/31104 540.0 10.150 10.150 17.858 0.000 -0.000 -0.000 3/31104 550.0 9.960 9.960 17.510 0.000 -0.000 -0.000 3/31104 560.0 9.777 9.777 17.176 0.000 -0.000 -0.000 3/31104 570.0 9.601 9.601 16.855 0.000 -0.000 -0.000 3/31104 580.0 9.431 9.431 16.546 0.000 -0.000 -0.000 3/31104 590.0 9.267 9.267 16.248 0.000 -0.000 -0.000 3/31104 600.0 9.108 9.108 15.961 0.000 -0.000 -0.000 3/31104 610.0 8.956 8.956 15.684 0.000 -0.000 -0.000 3/31104 620.0 8.808 8.808 15.417 0.000 -0.000 -0.000 3/31104 630.0 8.665 8.665 15.160 0.000 -0.000 -0.000 3/31104 640.0 8.527 8.527 14.910 0.000 -0.000 -0.000 3/31104 650.0 8.393 8.393 14.670 0.000 -0.000 -0.000 3/31104 660.0 8.263 8.263 14.436 0.000 -0.000 -0.000 3/31104 670.0 8.137 8.137 14.211 0.000 -0.000 -0.000 3/31104 680.0 8.016 8.016 13.992 0.000 -0.000 -0.000 3/31104 690.0 7.897 7.897 13.781 0.000 -0.000 -0.000 3/31104 700.0 7.783 7.783 13.575 0.000 -0.000 -0.000 3/31104 710.0 7.671 7.671 13.376 0.000 -0.000 -0.000 3/31104 720.0 7.563 7.563 13.183 0.000 -0.000 -0.000 3/31104 730.0 7.458 7.458 12.995 0.000 -0.000 -0.000 3/31104 740.0 7.355 7.355 12.813 0.000 -0.000 -0.000 3/31104 750.0 7.256 7.256 12.636 0.000 -0.000 -0.000 3/31104 760.0 7.159 7.159 12.464 0.000 -0.000 -0.000 3/31104 770.0 7.065 7.065 12.297 0.000 -0.000 -0.000 3/31104 780.0 6.973 6.973 12.134 0.000 -0.000 -0.000 3/31104 790.0 6.884 6.884 11.975 0.000 -0.000 -0.000 3/31104 800.0 6.796 6.796 11.821 0.000 -0.000 -0.000 3/31104 810.0 6.712 6.712 11.670 0.000 -0.000 -0.000 3/31104 820.0 6.629 6.629 11.524 0.000 -0.000 -0.000 3/31104 830.0 6.548 6.548 11.381 0.000 -0.000 -0.000 3/31104 840.0 6.469 6.469 11.241 0.000 -0.000 -0.000 3/31104 850.0 6.392 6.392 11.105 0.000 -0.000 -0.000 3/31104 860.0 6.317 6.317 10.973 0.000 -0.000 -0.000 3/31104 870.0 6.244 6.244 10.843 0.000 -0.000 -0.000 3/31104 880.0 6.172 6.172 10.717 0.000 -0.000 -0.000 3/31104 890.0 6.102 6.102 10.594 0.000 -0.000 -0.000 3/31104 900.0 6.034 6.034 10.473 0.000 -0.000 -0.000 3/31104 910.0 5.967 5.967 10.355 0.000 -0.000 -0.000 3/31104 920.0 5.901 5.901 10.240 0.000 -0.000 -0.000 3/31104 930.0 5.837 5.837 10.128 0.000 -0.000 -0.000 3/31104 940.0 5.775 5.775 10.018 0.000 -0.000 -0.000 3/31104 950.0 5.713 5.713 9.910 0.000 -0.000 -0.000 3/31104 960.0 5.653 5.653 9.804 0.000 -0.000 -0.000 3/31104 970.0 5.595 5.595 9.701 0.000 -0.000 -0.000 3/31104 980.0 5.537 5.537 9.600 0.000 -0.000 -0.000 3/31104 990.0 5.481 5.481 9.502 0.000 -0.000 -0.000 3/31104 1000.0 5.426 5.426 9.405 0.000 -0.000 -0.000 3/31104 Thermal conductivity related properties were written into "kappa-m18184.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:51:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|