----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:42:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.935025340000000 2.935025340000000 3.613603735000000 b 2.935025340000000 -2.935025340000000 3.613603735000000 c 2.935025340000000 2.935025340000000 -3.613603735000000 Atomic positions (fractional): *1 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 *3 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 4 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 *5 F 0.86172162550777 0.63827837449223 0.50000000000000 18.998 6 F 0.63827837449223 0.13827837449222 0.77655674898445 18.998 7 F 0.36172162550778 0.86172162550777 0.22344325101555 18.998 8 F 0.13827837449222 0.36172162550777 0.50000000000000 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.870050680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.870050680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.227207470000000 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 2 3 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 2 *5 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 3 6 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 4 7 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 3 8 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 4 *9 F 0.13827837449222 0.36172162550777 0.50000000000000 18.998 > 5 10 F 0.13827837449222 0.63827837449223 0.00000000000000 18.998 > 6 11 F 0.36172162550777 0.86172162550777 0.50000000000000 18.998 > 7 12 F 0.36172162550777 0.13827837449222 0.00000000000000 18.998 > 8 13 F 0.63827837449223 0.86172162550777 0.00000000000000 18.998 > 5 14 F 0.63827837449223 0.13827837449222 0.50000000000000 18.998 > 6 15 F 0.86172162550777 0.36172162550777 0.00000000000000 18.998 > 7 16 F 0.86172162550777 0.63827837449223 0.50000000000000 18.998 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.740101360000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.740101360000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.454414939999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.37500000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.37500000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.37500000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.37500000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.87500000000000 85.468 > 1 6 Rb 0.50000000000000 0.00000000000000 0.87500000000000 85.468 > 1 7 Rb 0.00000000000000 0.50000000000000 0.87500000000000 85.468 > 1 8 Rb 0.50000000000000 0.50000000000000 0.87500000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.12500000000000 85.468 > 2 10 Rb 0.50000000000000 0.00000000000000 0.12500000000000 85.468 > 2 11 Rb 0.00000000000000 0.50000000000000 0.12500000000000 85.468 > 2 12 Rb 0.50000000000000 0.50000000000000 0.12500000000000 85.468 > 2 13 Rb 0.00000000000000 0.00000000000000 0.62500000000000 85.468 > 2 14 Rb 0.50000000000000 0.00000000000000 0.62500000000000 85.468 > 2 15 Rb 0.00000000000000 0.50000000000000 0.62500000000000 85.468 > 2 16 Rb 0.50000000000000 0.50000000000000 0.62500000000000 85.468 > 2 17 Rb 0.25000000000000 0.25000000000000 0.12500000000000 85.468 > 1 18 Rb 0.75000000000000 0.25000000000000 0.12500000000000 85.468 > 1 19 Rb 0.25000000000000 0.75000000000000 0.12500000000000 85.468 > 1 20 Rb 0.75000000000000 0.75000000000000 0.12500000000000 85.468 > 1 21 Rb 0.25000000000000 0.25000000000000 0.62500000000000 85.468 > 1 22 Rb 0.75000000000000 0.25000000000000 0.62500000000000 85.468 > 1 23 Rb 0.25000000000000 0.75000000000000 0.62500000000000 85.468 > 1 24 Rb 0.75000000000000 0.75000000000000 0.62500000000000 85.468 > 1 25 Rb 0.25000000000000 0.25000000000000 0.37500000000000 85.468 > 2 26 Rb 0.75000000000000 0.25000000000000 0.37500000000000 85.468 > 2 27 Rb 0.25000000000000 0.75000000000000 0.37500000000000 85.468 > 2 28 Rb 0.75000000000000 0.75000000000000 0.37500000000000 85.468 > 2 29 Rb 0.25000000000000 0.25000000000000 0.87500000000000 85.468 > 2 30 Rb 0.75000000000000 0.25000000000000 0.87500000000000 85.468 > 2 31 Rb 0.25000000000000 0.75000000000000 0.87500000000000 85.468 > 2 32 Rb 0.75000000000000 0.75000000000000 0.87500000000000 85.468 > 2 *33 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 3 34 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 3 35 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 3 36 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 3 37 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 3 38 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 3 39 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 3 40 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 3 41 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 4 42 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 4 43 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 4 44 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 4 45 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 4 46 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 4 47 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 4 48 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 4 49 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 3 50 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 3 51 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 3 52 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 3 53 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 3 54 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 3 55 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 3 56 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 3 57 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 4 58 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 4 59 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 4 60 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 4 61 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 4 62 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 4 63 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 4 64 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 4 *65 F 0.06913918724611 0.18086081275389 0.25000000000000 18.998 > 5 66 F 0.56913918724611 0.18086081275389 0.25000000000000 18.998 > 5 67 F 0.06913918724611 0.68086081275389 0.25000000000000 18.998 > 5 68 F 0.56913918724611 0.68086081275389 0.25000000000000 18.998 > 5 69 F 0.06913918724611 0.18086081275389 0.75000000000000 18.998 > 5 70 F 0.56913918724611 0.18086081275389 0.75000000000000 18.998 > 5 71 F 0.06913918724611 0.68086081275389 0.75000000000000 18.998 > 5 72 F 0.56913918724611 0.68086081275389 0.75000000000000 18.998 > 5 73 F 0.06913918724611 0.31913918724611 0.00000000000000 18.998 > 6 74 F 0.56913918724611 0.31913918724611 0.00000000000000 18.998 > 6 75 F 0.06913918724611 0.81913918724611 0.00000000000000 18.998 > 6 76 F 0.56913918724611 0.81913918724611 0.00000000000000 18.998 > 6 77 F 0.06913918724611 0.31913918724611 0.50000000000000 18.998 > 6 78 F 0.56913918724611 0.31913918724611 0.50000000000000 18.998 > 6 79 F 0.06913918724611 0.81913918724611 0.50000000000000 18.998 > 6 80 F 0.56913918724611 0.81913918724611 0.50000000000000 18.998 > 6 81 F 0.18086081275389 0.43086081275389 0.25000000000000 18.998 > 7 82 F 0.68086081275389 0.43086081275389 0.25000000000000 18.998 > 7 83 F 0.18086081275389 0.93086081275389 0.25000000000000 18.998 > 7 84 F 0.68086081275389 0.93086081275389 0.25000000000000 18.998 > 7 85 F 0.18086081275389 0.43086081275389 0.75000000000000 18.998 > 7 86 F 0.68086081275389 0.43086081275389 0.75000000000000 18.998 > 7 87 F 0.18086081275389 0.93086081275389 0.75000000000000 18.998 > 7 88 F 0.68086081275389 0.93086081275389 0.75000000000000 18.998 > 7 89 F 0.18086081275389 0.06913918724611 0.00000000000000 18.998 > 8 90 F 0.68086081275389 0.06913918724611 0.00000000000000 18.998 > 8 91 F 0.18086081275389 0.56913918724611 0.00000000000000 18.998 > 8 92 F 0.68086081275389 0.56913918724611 0.00000000000000 18.998 > 8 93 F 0.18086081275389 0.06913918724611 0.50000000000000 18.998 > 8 94 F 0.68086081275389 0.06913918724611 0.50000000000000 18.998 > 8 95 F 0.18086081275389 0.56913918724611 0.50000000000000 18.998 > 8 96 F 0.68086081275389 0.56913918724611 0.50000000000000 18.998 > 8 97 F 0.31913918724611 0.43086081275389 0.00000000000000 18.998 > 5 98 F 0.81913918724611 0.43086081275389 0.00000000000000 18.998 > 5 99 F 0.31913918724611 0.93086081275389 0.00000000000000 18.998 > 5 100 F 0.81913918724611 0.93086081275389 0.00000000000000 18.998 > 5 101 F 0.31913918724611 0.43086081275389 0.50000000000000 18.998 > 5 102 F 0.81913918724611 0.43086081275389 0.50000000000000 18.998 > 5 103 F 0.31913918724611 0.93086081275389 0.50000000000000 18.998 > 5 104 F 0.81913918724611 0.93086081275389 0.50000000000000 18.998 > 5 105 F 0.31913918724611 0.06913918724611 0.25000000000000 18.998 > 6 106 F 0.81913918724611 0.06913918724611 0.25000000000000 18.998 > 6 107 F 0.31913918724611 0.56913918724611 0.25000000000000 18.998 > 6 108 F 0.81913918724611 0.56913918724611 0.25000000000000 18.998 > 6 109 F 0.31913918724611 0.06913918724611 0.75000000000000 18.998 > 6 110 F 0.81913918724611 0.06913918724611 0.75000000000000 18.998 > 6 111 F 0.31913918724611 0.56913918724611 0.75000000000000 18.998 > 6 112 F 0.81913918724611 0.56913918724611 0.75000000000000 18.998 > 6 113 F 0.43086081275389 0.18086081275389 0.00000000000000 18.998 > 7 114 F 0.93086081275389 0.18086081275389 0.00000000000000 18.998 > 7 115 F 0.43086081275389 0.68086081275389 0.00000000000000 18.998 > 7 116 F 0.93086081275389 0.68086081275389 0.00000000000000 18.998 > 7 117 F 0.43086081275389 0.18086081275389 0.50000000000000 18.998 > 7 118 F 0.93086081275389 0.18086081275389 0.50000000000000 18.998 > 7 119 F 0.43086081275389 0.68086081275389 0.50000000000000 18.998 > 7 120 F 0.93086081275389 0.68086081275389 0.50000000000000 18.998 > 7 121 F 0.43086081275389 0.31913918724611 0.25000000000000 18.998 > 8 122 F 0.93086081275389 0.31913918724611 0.25000000000000 18.998 > 8 123 F 0.43086081275389 0.81913918724611 0.25000000000000 18.998 > 8 124 F 0.93086081275389 0.81913918724611 0.25000000000000 18.998 > 8 125 F 0.43086081275389 0.31913918724611 0.75000000000000 18.998 > 8 126 F 0.93086081275389 0.31913918724611 0.75000000000000 18.998 > 8 127 F 0.43086081275389 0.81913918724611 0.75000000000000 18.998 > 8 128 F 0.93086081275389 0.81913918724611 0.75000000000000 18.998 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0077460 0.0000000 0.0000000 0.0000000 2.0077460 0.0000000 0.0000000 0.0000000 1.9722230 -------------------------- Born effective charges -------------------------- 1 Rb 1.1839290 0.0000000 0.0000000 0.0000000 1.1839290 0.0000000 0.0000000 0.0000000 1.2805142 2 Rb 1.1839290 0.0000000 0.0000000 0.0000000 1.1839290 0.0000000 0.0000000 0.0000000 1.2805142 3 H 1.1954146 0.8339811 0.0000000 0.8339811 1.1954146 0.0000000 0.0000000 0.0000000 0.3084020 4 H 1.1954146 -0.8339811 0.0000000 -0.8339811 1.1954146 0.0000000 0.0000000 0.0000000 0.3084020 5 F -1.1896718 0.3152805 0.0000000 0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 6 F -1.1896718 -0.3152805 0.0000000 -0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 7 F -1.1896718 -0.3152805 0.0000000 -0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 8 F -1.1896718 0.3152805 0.0000000 0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 ---------------------------------------------------------------------------- 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: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 377 Number of blocks in projector: 377 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (377, 369), data: False |-- (80, 77), data: True |-- (86, 86), data: True |-- (94, 92), data: True |-- (117, 114), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.276 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.283 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 377 Number of blocks in projector: 377 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (377, 369), data: False |-- (80, 77), data: True |-- (86, 86), data: True |-- (94, 92), data: True |-- (117, 114), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:42:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:42:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.935025340000000 2.935025340000000 3.613603735000000 b 2.935025340000000 -2.935025340000000 3.613603735000000 c 2.935025340000000 2.935025340000000 -3.613603735000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 3 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 4 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 5 F 0.86172162550777 0.63827837449223 0.50000000000000 18.998 6 F 0.63827837449223 0.13827837449222 0.77655674898445 18.998 7 F 0.36172162550778 0.86172162550777 0.22344325101555 18.998 8 F 0.13827837449222 0.36172162550777 0.50000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.740101360000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.740101360000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.454414939999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.37500000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.37500000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.37500000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.37500000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.87500000000000 85.468 > 1 6 Rb 0.50000000000000 0.00000000000000 0.87500000000000 85.468 > 1 7 Rb 0.00000000000000 0.50000000000000 0.87500000000000 85.468 > 1 8 Rb 0.50000000000000 0.50000000000000 0.87500000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.12500000000000 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.12500000000000 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.12500000000000 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.12500000000000 85.468 > 9 13 Rb 0.00000000000000 0.00000000000000 0.62500000000000 85.468 > 9 14 Rb 0.50000000000000 0.00000000000000 0.62500000000000 85.468 > 9 15 Rb 0.00000000000000 0.50000000000000 0.62500000000000 85.468 > 9 16 Rb 0.50000000000000 0.50000000000000 0.62500000000000 85.468 > 9 17 Rb 0.25000000000000 0.25000000000000 0.12500000000000 85.468 > 1 18 Rb 0.75000000000000 0.25000000000000 0.12500000000000 85.468 > 1 19 Rb 0.25000000000000 0.75000000000000 0.12500000000000 85.468 > 1 20 Rb 0.75000000000000 0.75000000000000 0.12500000000000 85.468 > 1 21 Rb 0.25000000000000 0.25000000000000 0.62500000000000 85.468 > 1 22 Rb 0.75000000000000 0.25000000000000 0.62500000000000 85.468 > 1 23 Rb 0.25000000000000 0.75000000000000 0.62500000000000 85.468 > 1 24 Rb 0.75000000000000 0.75000000000000 0.62500000000000 85.468 > 1 25 Rb 0.25000000000000 0.25000000000000 0.37500000000000 85.468 > 9 26 Rb 0.75000000000000 0.25000000000000 0.37500000000000 85.468 > 9 27 Rb 0.25000000000000 0.75000000000000 0.37500000000000 85.468 > 9 28 Rb 0.75000000000000 0.75000000000000 0.37500000000000 85.468 > 9 29 Rb 0.25000000000000 0.25000000000000 0.87500000000000 85.468 > 9 30 Rb 0.75000000000000 0.25000000000000 0.87500000000000 85.468 > 9 31 Rb 0.25000000000000 0.75000000000000 0.87500000000000 85.468 > 9 32 Rb 0.75000000000000 0.75000000000000 0.87500000000000 85.468 > 9 33 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 33 34 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 33 35 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 33 36 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 33 37 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 33 38 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 33 39 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 33 40 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 33 41 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 41 42 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 41 43 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 41 44 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 41 45 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 41 46 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 41 47 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 41 48 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 41 49 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 33 50 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 33 51 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 33 52 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 33 53 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 33 54 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 33 55 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 33 56 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 33 57 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 41 58 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 41 59 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 41 60 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 41 61 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 41 62 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 41 63 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 41 64 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 41 65 F 0.06913918724611 0.18086081275389 0.25000000000000 18.998 > 65 66 F 0.56913918724611 0.18086081275389 0.25000000000000 18.998 > 65 67 F 0.06913918724611 0.68086081275389 0.25000000000000 18.998 > 65 68 F 0.56913918724611 0.68086081275389 0.25000000000000 18.998 > 65 69 F 0.06913918724611 0.18086081275389 0.75000000000000 18.998 > 65 70 F 0.56913918724611 0.18086081275389 0.75000000000000 18.998 > 65 71 F 0.06913918724611 0.68086081275389 0.75000000000000 18.998 > 65 72 F 0.56913918724611 0.68086081275389 0.75000000000000 18.998 > 65 73 F 0.06913918724611 0.31913918724611 0.00000000000000 18.998 > 73 74 F 0.56913918724611 0.31913918724611 0.00000000000000 18.998 > 73 75 F 0.06913918724611 0.81913918724611 0.00000000000000 18.998 > 73 76 F 0.56913918724611 0.81913918724611 0.00000000000000 18.998 > 73 77 F 0.06913918724611 0.31913918724611 0.50000000000000 18.998 > 73 78 F 0.56913918724611 0.31913918724611 0.50000000000000 18.998 > 73 79 F 0.06913918724611 0.81913918724611 0.50000000000000 18.998 > 73 80 F 0.56913918724611 0.81913918724611 0.50000000000000 18.998 > 73 81 F 0.18086081275389 0.43086081275389 0.25000000000000 18.998 > 81 82 F 0.68086081275389 0.43086081275389 0.25000000000000 18.998 > 81 83 F 0.18086081275389 0.93086081275389 0.25000000000000 18.998 > 81 84 F 0.68086081275389 0.93086081275389 0.25000000000000 18.998 > 81 85 F 0.18086081275389 0.43086081275389 0.75000000000000 18.998 > 81 86 F 0.68086081275389 0.43086081275389 0.75000000000000 18.998 > 81 87 F 0.18086081275389 0.93086081275389 0.75000000000000 18.998 > 81 88 F 0.68086081275389 0.93086081275389 0.75000000000000 18.998 > 81 89 F 0.18086081275389 0.06913918724611 0.00000000000000 18.998 > 89 90 F 0.68086081275389 0.06913918724611 0.00000000000000 18.998 > 89 91 F 0.18086081275389 0.56913918724611 0.00000000000000 18.998 > 89 92 F 0.68086081275389 0.56913918724611 0.00000000000000 18.998 > 89 93 F 0.18086081275389 0.06913918724611 0.50000000000000 18.998 > 89 94 F 0.68086081275389 0.06913918724611 0.50000000000000 18.998 > 89 95 F 0.18086081275389 0.56913918724611 0.50000000000000 18.998 > 89 96 F 0.68086081275389 0.56913918724611 0.50000000000000 18.998 > 89 97 F 0.31913918724611 0.43086081275389 0.00000000000000 18.998 > 65 98 F 0.81913918724611 0.43086081275389 0.00000000000000 18.998 > 65 99 F 0.31913918724611 0.93086081275389 0.00000000000000 18.998 > 65 100 F 0.81913918724611 0.93086081275389 0.00000000000000 18.998 > 65 101 F 0.31913918724611 0.43086081275389 0.50000000000000 18.998 > 65 102 F 0.81913918724611 0.43086081275389 0.50000000000000 18.998 > 65 103 F 0.31913918724611 0.93086081275389 0.50000000000000 18.998 > 65 104 F 0.81913918724611 0.93086081275389 0.50000000000000 18.998 > 65 105 F 0.31913918724611 0.06913918724611 0.25000000000000 18.998 > 73 106 F 0.81913918724611 0.06913918724611 0.25000000000000 18.998 > 73 107 F 0.31913918724611 0.56913918724611 0.25000000000000 18.998 > 73 108 F 0.81913918724611 0.56913918724611 0.25000000000000 18.998 > 73 109 F 0.31913918724611 0.06913918724611 0.75000000000000 18.998 > 73 110 F 0.81913918724611 0.06913918724611 0.75000000000000 18.998 > 73 111 F 0.31913918724611 0.56913918724611 0.75000000000000 18.998 > 73 112 F 0.81913918724611 0.56913918724611 0.75000000000000 18.998 > 73 113 F 0.43086081275389 0.18086081275389 0.00000000000000 18.998 > 81 114 F 0.93086081275389 0.18086081275389 0.00000000000000 18.998 > 81 115 F 0.43086081275389 0.68086081275389 0.00000000000000 18.998 > 81 116 F 0.93086081275389 0.68086081275389 0.00000000000000 18.998 > 81 117 F 0.43086081275389 0.18086081275389 0.50000000000000 18.998 > 81 118 F 0.93086081275389 0.18086081275389 0.50000000000000 18.998 > 81 119 F 0.43086081275389 0.68086081275389 0.50000000000000 18.998 > 81 120 F 0.93086081275389 0.68086081275389 0.50000000000000 18.998 > 81 121 F 0.43086081275389 0.31913918724611 0.25000000000000 18.998 > 89 122 F 0.93086081275389 0.31913918724611 0.25000000000000 18.998 > 89 123 F 0.43086081275389 0.81913918724611 0.25000000000000 18.998 > 89 124 F 0.93086081275389 0.81913918724611 0.25000000000000 18.998 > 89 125 F 0.43086081275389 0.31913918724611 0.75000000000000 18.998 > 89 126 F 0.93086081275389 0.31913918724611 0.75000000000000 18.998 > 89 127 F 0.43086081275389 0.81913918724611 0.75000000000000 18.998 > 89 128 F 0.93086081275389 0.81913918724611 0.75000000000000 18.998 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0077460 0.0000000 0.0000000 0.0000000 2.0077460 0.0000000 0.0000000 0.0000000 1.9722230 -------------------------- Born effective charges -------------------------- 1 Rb 1.1839290 0.0000000 0.0000000 0.0000000 1.1839290 0.0000000 0.0000000 0.0000000 1.2805142 2 Rb 1.1839290 0.0000000 0.0000000 0.0000000 1.1839290 0.0000000 0.0000000 0.0000000 1.2805142 3 H 1.1954146 0.8339811 0.0000000 0.8339811 1.1954146 0.0000000 0.0000000 0.0000000 0.3084020 4 H 1.1954146 -0.8339811 0.0000000 -0.8339811 1.1954146 0.0000000 0.0000000 0.0000000 0.3084020 5 F -1.1896718 0.3152805 0.0000000 0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 6 F -1.1896718 -0.3152805 0.0000000 -0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 7 F -1.1896718 -0.3152805 0.0000000 -0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 8 F -1.1896718 0.3152805 0.0000000 0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (xyy) 0.00000005 (xyy) 0.00000005 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-08 21:42:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:42:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.935025340000000 2.935025340000000 3.613603735000000 b 2.935025340000000 -2.935025340000000 3.613603735000000 c 2.935025340000000 2.935025340000000 -3.613603735000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 3 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 4 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 5 F 0.86172162550777 0.63827837449223 0.50000000000000 18.998 6 F 0.63827837449223 0.13827837449222 0.77655674898445 18.998 7 F 0.36172162550778 0.86172162550777 0.22344325101555 18.998 8 F 0.13827837449222 0.36172162550777 0.50000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.740101360000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.740101360000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.454414939999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.37500000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.37500000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.37500000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.37500000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.87500000000000 85.468 > 1 6 Rb 0.50000000000000 0.00000000000000 0.87500000000000 85.468 > 1 7 Rb 0.00000000000000 0.50000000000000 0.87500000000000 85.468 > 1 8 Rb 0.50000000000000 0.50000000000000 0.87500000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.12500000000000 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.12500000000000 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.12500000000000 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.12500000000000 85.468 > 9 13 Rb 0.00000000000000 0.00000000000000 0.62500000000000 85.468 > 9 14 Rb 0.50000000000000 0.00000000000000 0.62500000000000 85.468 > 9 15 Rb 0.00000000000000 0.50000000000000 0.62500000000000 85.468 > 9 16 Rb 0.50000000000000 0.50000000000000 0.62500000000000 85.468 > 9 17 Rb 0.25000000000000 0.25000000000000 0.12500000000000 85.468 > 1 18 Rb 0.75000000000000 0.25000000000000 0.12500000000000 85.468 > 1 19 Rb 0.25000000000000 0.75000000000000 0.12500000000000 85.468 > 1 20 Rb 0.75000000000000 0.75000000000000 0.12500000000000 85.468 > 1 21 Rb 0.25000000000000 0.25000000000000 0.62500000000000 85.468 > 1 22 Rb 0.75000000000000 0.25000000000000 0.62500000000000 85.468 > 1 23 Rb 0.25000000000000 0.75000000000000 0.62500000000000 85.468 > 1 24 Rb 0.75000000000000 0.75000000000000 0.62500000000000 85.468 > 1 25 Rb 0.25000000000000 0.25000000000000 0.37500000000000 85.468 > 9 26 Rb 0.75000000000000 0.25000000000000 0.37500000000000 85.468 > 9 27 Rb 0.25000000000000 0.75000000000000 0.37500000000000 85.468 > 9 28 Rb 0.75000000000000 0.75000000000000 0.37500000000000 85.468 > 9 29 Rb 0.25000000000000 0.25000000000000 0.87500000000000 85.468 > 9 30 Rb 0.75000000000000 0.25000000000000 0.87500000000000 85.468 > 9 31 Rb 0.25000000000000 0.75000000000000 0.87500000000000 85.468 > 9 32 Rb 0.75000000000000 0.75000000000000 0.87500000000000 85.468 > 9 33 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 33 34 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 33 35 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 33 36 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 33 37 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 33 38 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 33 39 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 33 40 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 33 41 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 41 42 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 41 43 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 41 44 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 41 45 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 41 46 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 41 47 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 41 48 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 41 49 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 33 50 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 33 51 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 33 52 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 33 53 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 33 54 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 33 55 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 33 56 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 33 57 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 41 58 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 41 59 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 41 60 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 41 61 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 41 62 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 41 63 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 41 64 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 41 65 F 0.06913918724611 0.18086081275389 0.25000000000000 18.998 > 65 66 F 0.56913918724611 0.18086081275389 0.25000000000000 18.998 > 65 67 F 0.06913918724611 0.68086081275389 0.25000000000000 18.998 > 65 68 F 0.56913918724611 0.68086081275389 0.25000000000000 18.998 > 65 69 F 0.06913918724611 0.18086081275389 0.75000000000000 18.998 > 65 70 F 0.56913918724611 0.18086081275389 0.75000000000000 18.998 > 65 71 F 0.06913918724611 0.68086081275389 0.75000000000000 18.998 > 65 72 F 0.56913918724611 0.68086081275389 0.75000000000000 18.998 > 65 73 F 0.06913918724611 0.31913918724611 0.00000000000000 18.998 > 73 74 F 0.56913918724611 0.31913918724611 0.00000000000000 18.998 > 73 75 F 0.06913918724611 0.81913918724611 0.00000000000000 18.998 > 73 76 F 0.56913918724611 0.81913918724611 0.00000000000000 18.998 > 73 77 F 0.06913918724611 0.31913918724611 0.50000000000000 18.998 > 73 78 F 0.56913918724611 0.31913918724611 0.50000000000000 18.998 > 73 79 F 0.06913918724611 0.81913918724611 0.50000000000000 18.998 > 73 80 F 0.56913918724611 0.81913918724611 0.50000000000000 18.998 > 73 81 F 0.18086081275389 0.43086081275389 0.25000000000000 18.998 > 81 82 F 0.68086081275389 0.43086081275389 0.25000000000000 18.998 > 81 83 F 0.18086081275389 0.93086081275389 0.25000000000000 18.998 > 81 84 F 0.68086081275389 0.93086081275389 0.25000000000000 18.998 > 81 85 F 0.18086081275389 0.43086081275389 0.75000000000000 18.998 > 81 86 F 0.68086081275389 0.43086081275389 0.75000000000000 18.998 > 81 87 F 0.18086081275389 0.93086081275389 0.75000000000000 18.998 > 81 88 F 0.68086081275389 0.93086081275389 0.75000000000000 18.998 > 81 89 F 0.18086081275389 0.06913918724611 0.00000000000000 18.998 > 89 90 F 0.68086081275389 0.06913918724611 0.00000000000000 18.998 > 89 91 F 0.18086081275389 0.56913918724611 0.00000000000000 18.998 > 89 92 F 0.68086081275389 0.56913918724611 0.00000000000000 18.998 > 89 93 F 0.18086081275389 0.06913918724611 0.50000000000000 18.998 > 89 94 F 0.68086081275389 0.06913918724611 0.50000000000000 18.998 > 89 95 F 0.18086081275389 0.56913918724611 0.50000000000000 18.998 > 89 96 F 0.68086081275389 0.56913918724611 0.50000000000000 18.998 > 89 97 F 0.31913918724611 0.43086081275389 0.00000000000000 18.998 > 65 98 F 0.81913918724611 0.43086081275389 0.00000000000000 18.998 > 65 99 F 0.31913918724611 0.93086081275389 0.00000000000000 18.998 > 65 100 F 0.81913918724611 0.93086081275389 0.00000000000000 18.998 > 65 101 F 0.31913918724611 0.43086081275389 0.50000000000000 18.998 > 65 102 F 0.81913918724611 0.43086081275389 0.50000000000000 18.998 > 65 103 F 0.31913918724611 0.93086081275389 0.50000000000000 18.998 > 65 104 F 0.81913918724611 0.93086081275389 0.50000000000000 18.998 > 65 105 F 0.31913918724611 0.06913918724611 0.25000000000000 18.998 > 73 106 F 0.81913918724611 0.06913918724611 0.25000000000000 18.998 > 73 107 F 0.31913918724611 0.56913918724611 0.25000000000000 18.998 > 73 108 F 0.81913918724611 0.56913918724611 0.25000000000000 18.998 > 73 109 F 0.31913918724611 0.06913918724611 0.75000000000000 18.998 > 73 110 F 0.81913918724611 0.06913918724611 0.75000000000000 18.998 > 73 111 F 0.31913918724611 0.56913918724611 0.75000000000000 18.998 > 73 112 F 0.81913918724611 0.56913918724611 0.75000000000000 18.998 > 73 113 F 0.43086081275389 0.18086081275389 0.00000000000000 18.998 > 81 114 F 0.93086081275389 0.18086081275389 0.00000000000000 18.998 > 81 115 F 0.43086081275389 0.68086081275389 0.00000000000000 18.998 > 81 116 F 0.93086081275389 0.68086081275389 0.00000000000000 18.998 > 81 117 F 0.43086081275389 0.18086081275389 0.50000000000000 18.998 > 81 118 F 0.93086081275389 0.18086081275389 0.50000000000000 18.998 > 81 119 F 0.43086081275389 0.68086081275389 0.50000000000000 18.998 > 81 120 F 0.93086081275389 0.68086081275389 0.50000000000000 18.998 > 81 121 F 0.43086081275389 0.31913918724611 0.25000000000000 18.998 > 89 122 F 0.93086081275389 0.31913918724611 0.25000000000000 18.998 > 89 123 F 0.43086081275389 0.81913918724611 0.25000000000000 18.998 > 89 124 F 0.93086081275389 0.81913918724611 0.25000000000000 18.998 > 89 125 F 0.43086081275389 0.31913918724611 0.75000000000000 18.998 > 89 126 F 0.93086081275389 0.31913918724611 0.75000000000000 18.998 > 89 127 F 0.43086081275389 0.81913918724611 0.75000000000000 18.998 > 89 128 F 0.93086081275389 0.81913918724611 0.75000000000000 18.998 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.0077460 0.0000000 0.0000000 0.0000000 2.0077460 0.0000000 0.0000000 0.0000000 1.9722230 -------------------------- Born effective charges -------------------------- 1 Rb 1.1839290 0.0000000 0.0000000 0.0000000 1.1839290 0.0000000 0.0000000 0.0000000 1.2805142 2 Rb 1.1839290 0.0000000 0.0000000 0.0000000 1.1839290 0.0000000 0.0000000 0.0000000 1.2805142 3 H 1.1954146 0.8339811 0.0000000 0.8339811 1.1954146 0.0000000 0.0000000 0.0000000 0.3084020 4 H 1.1954146 -0.8339811 0.0000000 -0.8339811 1.1954146 0.0000000 0.0000000 0.0000000 0.3084020 5 F -1.1896718 0.3152805 0.0000000 0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 6 F -1.1896718 -0.3152805 0.0000000 -0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 7 F -1.1896718 -0.3152805 0.0000000 -0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 8 F -1.1896718 0.3152805 0.0000000 0.3152805 -1.1896718 0.0000000 0.0000000 0.0000000 -0.7944581 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xyy) 0.00000005 (xyy) 0.00000005 (xyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... Generalized regular grid: [ 1 9 126 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.83, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.800 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 18.612 ( 0.000 0.000 0.000) 0.000 18.796 ( 0.000 0.000 0.000) 0.000 35.672 ( 0.000 0.000 0.000) 0.000 35.672 ( 0.000 0.000 0.000) 0.000 35.955 ( 0.000 0.000 0.000) 0.000 37.113 ( 0.000 0.000 0.000) 0.000 49.647 ( 0.000 0.000 0.000) 0.000 49.647 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 9.034 9.034 0.000) 12.776 0.458 ( 11.816 11.816 0.000) 16.711 1.074 ( 27.543 27.543 0.000) 38.951 2.050 ( -0.666 -0.666 0.000) 0.941 2.076 ( 0.256 0.256 0.000) 0.361 2.965 ( 0.130 0.130 0.000) 0.184 3.260 ( -2.507 -2.507 0.000) 3.545 3.406 ( -0.153 -0.153 0.000) 0.216 3.725 ( -0.268 -0.268 0.000) 0.378 3.768 ( 2.211 2.211 0.000) 3.127 3.792 ( -0.258 -0.258 0.000) 0.365 3.967 ( -5.349 -5.349 0.000) 7.564 4.188 ( 2.031 2.031 0.000) 2.873 4.643 ( 0.093 0.093 0.000) 0.132 4.985 ( -0.900 -0.900 0.000) 1.273 5.702 ( -2.749 -2.749 0.000) 3.887 18.626 ( 0.691 0.691 0.000) 0.978 18.799 ( 0.077 0.077 0.000) 0.109 35.685 ( 0.610 0.610 0.000) 0.863 35.968 ( 0.655 0.655 0.000) 0.926 36.160 ( -1.806 -1.806 0.000) 2.555 37.099 ( -0.707 -0.707 0.000) 0.999 49.617 ( -1.446 -1.446 0.000) 2.045 56.455 ( -13.839 -13.839 0.000) 19.571 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 9.900 9.900 0.000) 14.001 0.882 ( 10.406 10.406 0.000) 14.717 2.018 ( -0.909 -0.909 0.000) 1.286 2.045 ( -2.149 -2.149 0.000) 3.039 2.054 ( 23.789 23.789 0.000) 33.643 2.964 ( -0.276 -0.276 0.000) 0.391 3.153 ( -2.922 -2.922 0.000) 4.132 3.390 ( -0.743 -0.743 0.000) 1.051 3.688 ( -8.958 -8.958 0.000) 12.669 3.698 ( -1.101 -1.101 0.000) 1.556 3.798 ( 0.593 0.593 0.000) 0.839 3.899 ( 4.571 4.571 0.000) 6.464 4.278 ( 2.629 2.629 0.000) 3.717 4.649 ( 0.229 0.229 0.000) 0.324 4.931 ( -1.972 -1.972 0.000) 2.789 5.552 ( -5.048 -5.048 0.000) 7.139 18.661 ( 1.089 1.089 0.000) 1.540 18.793 ( -0.499 -0.499 0.000) 0.705 35.709 ( 0.503 0.503 0.000) 0.711 36.001 ( 0.973 0.973 0.000) 1.375 36.047 ( -4.194 -4.194 0.000) 5.931 37.064 ( -1.037 -1.037 0.000) 1.467 49.557 ( -1.432 -1.432 0.000) 2.026 55.774 ( -20.537 -20.537 0.000) 29.044 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 9.097 9.097 0.000) 12.865 1.229 ( 7.639 7.639 0.000) 10.803 1.923 ( -3.812 -3.812 0.000) 5.390 1.986 ( -0.765 -0.765 0.000) 1.082 2.840 ( 17.206 17.206 0.000) 24.333 2.941 ( -1.140 -1.140 0.000) 1.613 3.048 ( -2.341 -2.341 0.000) 3.311 3.339 ( -8.619 -8.619 0.000) 12.189 3.349 ( -1.341 -1.341 0.000) 1.897 3.658 ( -0.859 -0.859 0.000) 1.215 3.827 ( 0.796 0.796 0.000) 1.125 4.084 ( 4.649 4.649 0.000) 6.575 4.390 ( 3.368 3.368 0.000) 4.763 4.655 ( 0.022 0.022 0.000) 0.032 4.836 ( -3.031 -3.031 0.000) 4.286 5.336 ( -5.961 -5.961 0.000) 8.430 18.699 ( 0.657 0.657 0.000) 0.929 18.764 ( -0.750 -0.750 0.000) 1.061 35.718 ( 0.004 0.004 0.000) 0.006 35.858 ( -5.278 -5.278 0.000) 7.464 36.036 ( 0.823 0.823 0.000) 1.164 37.027 ( -0.864 -0.864 0.000) 1.222 49.521 ( -0.463 -0.463 0.000) 0.655 55.029 ( -17.280 -17.280 0.000) 24.438 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 4.157 4.157 0.000) 5.879 1.437 ( 2.975 2.975 0.000) 4.208 1.803 ( -1.932 -1.932 0.000) 2.732 1.964 ( -0.355 -0.355 0.000) 0.502 2.874 ( -1.611 -1.611 0.000) 2.278 3.003 ( -0.307 -0.307 0.000) 0.435 3.084 ( -3.496 -3.496 0.000) 4.944 3.304 ( -0.757 -0.757 0.000) 1.070 3.320 ( 6.695 6.695 0.000) 9.468 3.637 ( -0.257 -0.257 0.000) 0.363 3.850 ( 0.342 0.342 0.000) 0.484 4.215 ( 1.909 1.909 0.000) 2.700 4.526 ( 3.402 3.402 0.000) 4.811 4.653 ( -0.000 -0.000 0.000) 0.000 4.710 ( -3.317 -3.317 0.000) 4.691 5.147 ( -3.169 -3.169 0.000) 4.482 18.695 ( -0.442 -0.442 0.000) 0.625 18.760 ( 0.240 0.240 0.000) 0.340 35.698 ( -2.535 -2.535 0.000) 3.584 35.715 ( -0.112 -0.112 0.000) 0.159 36.058 ( 0.316 0.316 0.000) 0.447 37.003 ( -0.328 -0.328 0.000) 0.465 49.515 ( 0.025 0.025 0.000) 0.036 54.561 ( -6.596 -6.596 0.000) 9.328 ======================= Grid point 9 (6/120) ======================= q-point: ( 0.44 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -0.000 10.205 3.541) 10.802 1.704 ( -0.000 8.763 8.017) 11.877 1.907 ( 0.000 -3.681 -1.730) 4.067 1.994 ( 0.000 -7.110 -2.265) 7.462 2.567 ( -0.000 5.474 11.352) 12.603 2.795 ( 0.000 1.060 -8.568) 8.633 3.308 ( -0.000 5.487 -1.894) 5.804 3.404 ( 0.000 -5.418 -0.448) 5.436 3.554 ( -0.000 -0.392 0.995) 1.070 3.573 ( 0.000 0.131 -1.849) 1.853 4.082 ( -0.000 10.842 -6.182) 12.481 4.130 ( -0.000 -9.269 8.136) 12.334 4.240 ( -0.000 0.105 1.622) 1.626 4.307 ( 0.000 -4.491 -0.664) 4.540 5.114 ( -0.000 -4.145 9.968) 10.795 5.270 ( 0.000 1.491 -11.174) 11.273 18.682 ( -0.000 2.268 -0.488) 2.320 18.715 ( 0.000 -2.180 0.485) 2.233 35.868 ( -0.000 2.338 0.154) 2.343 35.905 ( 0.000 -0.495 -0.901) 1.028 36.523 ( -0.000 -1.079 10.723) 10.777 36.724 ( 0.000 -0.525 -9.725) 9.740 50.863 ( -0.000 14.654 31.399) 34.650 51.893 ( 0.000 -10.031 -48.190) 49.223 ======================= Grid point 10 (7/120) ======================= q-point: (-0.56 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -4.818 -6.803 -2.676) 8.755 1.772 ( -5.363 8.095 0.712) 9.736 1.940 ( 6.500 -6.149 -1.230) 9.032 2.031 ( 5.360 7.379 3.357) 9.719 2.647 ( 1.507 -0.637 4.121) 4.434 2.796 ( -0.952 0.741 -9.896) 9.969 3.254 ( -2.993 -6.039 0.337) 6.748 3.336 ( -6.170 1.858 0.394) 6.456 3.535 ( 0.884 -0.829 1.666) 2.060 3.582 ( 0.794 1.084 -0.555) 1.454 3.923 ( -1.533 -8.287 7.698) 11.414 4.225 ( -1.357 5.905 -4.655) 7.641 4.290 ( 2.998 -1.864 -0.632) 3.586 4.380 ( 4.488 7.255 -0.919) 8.580 5.028 ( -2.435 -2.337 9.958) 10.514 5.295 ( -2.995 4.083 -10.204) 11.392 18.677 ( 0.390 -2.185 0.432) 2.261 18.727 ( 0.266 2.126 -0.476) 2.195 35.837 ( -2.941 -3.545 0.221) 4.611 35.880 ( -1.343 0.938 0.366) 1.678 36.512 ( -0.604 0.545 10.813) 10.844 36.716 ( -0.793 0.448 -9.487) 9.531 51.089 ( 3.081 5.970 38.368) 38.952 51.623 ( 7.157 -23.840 -39.902) 47.028 ======================= Grid point 11 (8/120) ======================= q-point: (-0.56 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -0.442 -6.347 -7.663) 9.960 1.838 ( -4.237 7.099 1.163) 8.349 1.934 ( 6.835 -7.429 -4.321) 10.981 2.268 ( 2.549 8.281 8.788) 12.341 2.567 ( -0.444 -7.184 -4.087) 8.277 2.797 ( -0.322 0.509 -9.505) 9.524 3.111 ( -3.027 -1.693 1.526) 3.789 3.217 ( -4.132 -0.598 0.276) 4.184 3.575 ( 2.341 -0.101 0.625) 2.425 3.629 ( 0.457 1.970 1.669) 2.622 3.784 ( 0.588 -5.199 5.972) 7.940 4.289 ( 3.246 -1.188 -1.188) 3.655 4.314 ( -2.021 2.748 -4.078) 5.316 4.567 ( 2.376 3.954 0.111) 4.615 4.947 ( -5.417 2.321 9.092) 10.835 5.310 ( -4.537 4.957 -9.005) 11.236 18.651 ( 0.890 -1.658 0.450) 1.934 18.763 ( -0.230 1.370 -0.317) 1.425 35.714 ( -1.945 -2.551 0.551) 3.255 35.870 ( -1.183 0.770 0.646) 1.552 36.515 ( -0.879 1.055 10.649) 10.737 36.711 ( -1.393 1.246 -9.314) 9.499 51.204 ( 5.843 -2.715 42.784) 43.267 51.358 ( 15.445 -24.144 -35.377) 45.530 ======================= Grid point 15 (9/120) ======================= q-point: ( 0.44 -0.01 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -11.734 -5.706 8.241) 15.433 1.644 ( -9.766 7.345 9.063) 15.214 1.951 ( 5.068 -3.080 -1.053) 6.023 2.165 ( 3.108 5.325 2.935) 6.829 2.494 ( -7.413 5.613 14.151) 16.932 2.731 ( -1.466 -4.157 -7.712) 8.883 3.194 ( -3.114 -2.025 -2.555) 4.508 3.370 ( -1.503 -7.011 -2.310) 7.533 3.550 ( 1.386 0.791 -0.015) 1.596 3.632 ( 1.227 3.320 -2.115) 4.124 3.895 ( -8.053 -0.074 -5.077) 9.520 4.211 ( 0.587 1.990 1.443) 2.527 4.281 ( 5.663 -4.207 5.406) 8.888 4.493 ( 6.334 4.854 0.637) 8.006 5.178 ( 4.062 -1.590 9.466) 10.423 5.241 ( 3.244 -4.709 -10.023) 11.540 18.646 ( -1.895 0.529 -0.469) 2.022 18.757 ( 1.788 0.263 0.346) 1.840 35.773 ( -3.812 -2.805 -0.482) 4.757 35.896 ( -1.088 0.338 -1.219) 1.668 36.544 ( 2.524 -1.637 10.348) 10.777 36.736 ( 1.108 -0.503 -9.811) 9.887 50.568 ( -17.446 2.881 26.456) 31.821 51.989 ( -10.495 11.634 -55.748) 57.908 ======================= Grid point 16 (10/120) ======================= q-point: ( 0.44 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -4.441 4.441 11.147) 12.794 1.619 ( -8.604 8.604 10.500) 16.072 1.974 ( 4.207 -4.207 -1.174) 6.065 2.259 ( -4.027 4.027 8.645) 10.352 2.488 ( -7.584 7.584 14.171) 17.772 2.647 ( 3.597 -3.597 -10.440) 11.613 3.149 ( 1.630 -1.630 -1.287) 2.640 3.255 ( 0.811 -0.811 -3.981) 4.143 3.576 ( 0.282 -0.282 0.150) 0.426 3.702 ( -0.819 0.819 -2.864) 3.089 3.796 ( -3.894 3.894 -4.443) 7.076 4.245 ( -3.592 3.592 -1.265) 5.235 4.288 ( 6.663 -6.663 7.285) 11.911 4.613 ( 0.227 -0.227 -0.574) 0.657 5.202 ( 2.989 -2.989 9.209) 10.133 5.224 ( 7.328 -7.328 -8.324) 13.293 18.633 ( -1.197 1.197 -0.482) 1.760 18.779 ( 0.651 -0.651 0.098) 0.925 35.694 ( -0.553 0.553 -0.490) 0.923 35.887 ( -1.005 1.005 -1.295) 1.923 36.553 ( 2.800 -2.800 10.150) 10.895 36.742 ( 0.982 -0.982 -9.774) 9.873 50.409 ( -11.371 11.371 25.287) 29.967 51.990 ( -19.806 19.806 -58.284) 64.665 ======================= Grid point 18 (11/120) ======================= q-point: (-0.13 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 0.000 -17.549 -10.295) 20.346 0.553 ( 0.000 -14.515 -13.321) 19.701 0.933 ( 0.000 -20.510 -25.746) 32.917 2.067 ( 0.000 0.883 -1.141) 1.443 2.084 ( 0.000 -0.841 -1.043) 1.340 2.956 ( -0.000 -0.062 1.074) 1.076 3.304 ( -0.000 -0.290 2.360) 2.378 3.421 ( 0.000 -1.469 -0.936) 1.742 3.486 ( -0.000 -10.106 9.449) 13.835 3.707 ( -0.000 0.714 1.423) 1.592 3.750 ( 0.000 -3.648 1.211) 3.843 4.157 ( 0.000 -1.705 0.531) 1.785 4.420 ( 0.000 16.301 -14.115) 21.563 4.611 ( -0.000 2.986 0.170) 2.991 5.023 ( 0.000 1.003 -3.125) 3.282 5.786 ( -0.000 9.889 -1.635) 10.023 18.613 ( 0.000 -0.568 0.454) 0.727 18.790 ( -0.000 0.756 -0.155) 0.772 35.692 ( 0.000 -2.254 0.211) 2.264 35.816 ( 0.000 -8.002 6.020) 10.013 36.391 ( 0.000 9.870 -11.012) 14.788 37.066 ( -0.000 0.720 3.943) 4.008 49.701 ( 0.000 -2.173 -4.169) 4.701 53.031 ( -0.000 -167.470 176.768) 243.502 ======================= Grid point 20 (12/120) ======================= q-point: (-0.13 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 17.952 -5.412 -7.016) 20.020 0.912 ( 11.908 4.462 -15.774) 20.261 1.658 ( 24.296 20.772 -6.732) 32.666 2.047 ( -1.676 0.280 -1.192) 2.075 2.085 ( 0.423 -1.401 -1.076) 1.817 2.951 ( 0.275 -1.156 2.420) 2.696 3.248 ( 1.254 -6.147 1.255) 6.398 3.410 ( 0.910 -1.861 0.192) 2.081 3.616 ( -1.047 0.997 4.089) 4.337 3.733 ( -0.956 3.326 1.485) 3.766 3.854 ( 6.749 0.605 0.774) 6.821 4.041 ( -10.837 -8.406 -13.198) 19.034 4.217 ( 1.429 2.999 0.320) 3.338 4.595 ( -4.208 4.339 0.268) 6.050 4.985 ( -2.207 -0.864 -2.911) 3.754 5.613 ( -3.292 -5.493 4.141) 7.626 18.638 ( 1.351 0.652 0.600) 1.616 18.782 ( -1.295 0.899 0.178) 1.586 35.722 ( 3.088 -1.859 0.245) 3.613 35.937 ( 2.198 1.315 2.987) 3.934 36.223 ( -4.455 -3.147 -8.712) 10.279 37.042 ( -1.169 -0.603 3.877) 4.094 49.706 ( 3.830 -4.183 -7.759) 9.611 54.832 ( 9.558 14.666 99.352) 100.883 ======================= Grid point 21 (13/120) ======================= q-point: (-0.13 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 15.444 0.239 -4.470) 16.080 1.221 ( 10.055 5.551 -11.938) 16.566 1.970 ( -3.668 -2.459 1.232) 4.584 2.053 ( 0.052 -0.971 -3.632) 3.760 2.480 ( 18.175 19.739 -1.114) 26.856 2.923 ( 0.659 -2.547 4.600) 5.299 3.145 ( 1.253 -6.906 0.005) 7.019 3.374 ( -1.152 -2.933 1.161) 3.358 3.490 ( -6.734 -5.670 0.200) 8.806 3.736 ( -3.573 0.560 -3.329) 4.916 3.800 ( -2.739 -0.448 -3.873) 4.765 4.021 ( 8.048 1.512 0.822) 8.230 4.320 ( 2.027 4.278 -0.051) 4.734 4.601 ( -4.209 4.517 0.612) 6.205 4.906 ( -3.459 -1.808 -2.645) 4.714 5.433 ( -2.097 -8.102 4.716) 9.606 18.681 ( 1.444 0.856 0.320) 1.709 18.765 ( -1.769 0.279 0.369) 1.828 35.737 ( 2.412 -2.103 0.180) 3.205 35.925 ( -2.896 -3.008 1.670) 4.497 36.116 ( -0.955 -1.396 -7.549) 7.736 37.005 ( -1.124 -0.839 3.847) 4.095 49.710 ( 4.677 -3.793 -13.204) 14.512 54.717 ( -23.327 0.334 49.842) 55.031 ======================= Grid point 22 (14/120) ======================= q-point: (-0.13 -0.02 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 10.821 1.834 -2.769) 11.319 1.472 ( 6.542 3.572 -9.741) 12.266 1.839 ( -2.926 -3.342 1.731) 4.767 2.039 ( -0.354 -0.247 -5.923) 5.939 2.869 ( -0.070 -3.152 5.471) 6.314 3.024 ( 3.284 3.782 1.963) 5.380 3.083 ( 6.888 2.036 2.807) 7.712 3.170 ( -6.003 -5.978 1.826) 8.667 3.376 ( -0.042 -0.213 -4.266) 4.271 3.680 ( -1.743 -0.195 -4.064) 4.426 3.802 ( -1.788 2.738 1.173) 3.474 4.181 ( 6.385 0.091 1.653) 6.597 4.455 ( 3.218 4.630 -0.537) 5.664 4.602 ( -4.652 4.464 0.445) 6.462 4.787 ( -4.538 -2.573 -2.430) 5.755 5.248 ( 0.709 -9.029 3.231) 9.616 18.703 ( -0.592 -0.095 -0.219) 0.638 18.747 ( -0.028 0.507 0.583) 0.773 35.735 ( 1.586 -2.111 0.084) 2.642 35.766 ( -3.903 -4.288 0.021) 5.798 36.112 ( 0.719 -0.064 -5.758) 5.803 36.973 ( -0.633 -0.616 3.911) 4.010 49.735 ( 4.774 -3.294 -17.735) 18.660 54.263 ( -23.655 3.414 32.954) 40.708 ======================= Grid point 23 (15/120) ======================= q-point: (-0.13 -0.02 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 3.339 -3.339 -2.163) 5.194 1.572 ( 0.991 -0.991 -8.989) 9.098 1.775 ( 0.803 -0.803 1.390) 1.795 2.032 ( -0.191 0.191 -6.598) 6.603 2.824 ( 1.805 -1.805 5.321) 5.902 3.019 ( 3.357 -3.357 1.245) 4.908 3.040 ( -0.419 0.419 0.378) 0.704 3.209 ( -1.203 1.203 7.061) 7.263 3.422 ( -0.622 0.622 -4.090) 4.183 3.663 ( -0.620 0.620 -3.319) 3.433 3.813 ( -2.306 2.306 1.486) 3.584 4.244 ( 3.113 -3.113 2.179) 4.912 4.572 ( -0.060 0.060 -0.373) 0.383 4.604 ( -4.972 4.972 0.335) 7.040 4.673 ( -1.340 1.340 -2.901) 3.465 5.161 ( 5.986 -5.986 2.180) 8.741 18.689 ( -0.461 0.461 -0.271) 0.705 18.757 ( 0.052 -0.052 0.461) 0.467 35.676 ( 0.052 -0.052 -0.288) 0.297 35.731 ( 1.903 -1.903 0.098) 2.694 36.120 ( 0.406 -0.406 -5.394) 5.424 36.961 ( 0.046 -0.046 3.960) 3.960 49.752 ( 3.924 -3.924 -19.458) 20.234 54.059 ( -13.916 13.916 29.002) 35.049 ======================= Grid point 28 (16/120) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -0.000 11.952 11.569) 16.634 1.351 ( -0.000 14.997 6.062) 16.176 1.949 ( -0.000 2.914 2.980) 4.168 2.099 ( 0.000 -2.252 0.232) 2.264 2.145 ( -0.000 10.782 10.874) 15.313 2.908 ( 0.000 1.323 -5.592) 5.747 3.283 ( 0.000 3.210 -3.788) 4.965 3.505 ( 0.000 -2.167 -2.129) 3.038 3.526 ( -0.000 1.162 1.487) 1.887 3.625 ( 0.000 -0.934 -2.460) 2.631 3.973 ( -0.000 9.535 -2.710) 9.913 4.140 ( -0.000 -8.868 7.582) 11.667 4.215 ( -0.000 -2.569 3.964) 4.723 4.420 ( 0.000 -5.768 -0.543) 5.793 5.028 ( -0.000 -3.829 6.576) 7.610 5.483 ( 0.000 -2.106 -9.050) 9.292 18.651 ( -0.000 1.980 -0.602) 2.069 18.744 ( 0.000 -1.871 0.411) 1.916 35.813 ( -0.000 3.446 -0.212) 3.453 35.920 ( 0.000 1.901 -1.892) 2.682 36.358 ( -0.000 -3.561 10.090) 10.700 36.912 ( 0.000 -1.201 -7.285) 7.383 50.134 ( -0.000 10.661 17.471) 20.467 53.126 ( 0.000 5.542 -72.644) 72.855 ======================= Grid point 29 (17/120) ======================= q-point: ( 0.31 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -5.132 12.473 5.939) 14.738 1.617 ( 0.851 10.086 10.101) 14.300 1.913 ( -2.372 -3.027 -2.268) 4.465 2.071 ( 3.200 -3.089 0.841) 4.527 2.493 ( 10.645 9.897 4.015) 15.079 2.913 ( -3.537 2.962 -6.787) 8.207 3.299 ( -5.163 2.821 -1.766) 6.143 3.387 ( -4.436 -4.741 -2.127) 6.832 3.499 ( -2.119 -0.654 2.137) 3.080 3.627 ( 2.311 -2.560 -1.128) 3.628 3.907 ( -3.084 -8.049 9.461) 12.798 4.156 ( -1.126 9.816 -3.399) 10.449 4.274 ( 4.600 3.087 0.666) 5.580 4.378 ( 5.415 -5.558 -0.335) 7.767 4.938 ( -0.984 -4.637 6.356) 7.929 5.430 ( -4.802 1.604 -8.887) 10.228 18.695 ( 0.318 1.863 -0.391) 1.930 18.712 ( 0.611 -1.943 0.148) 2.043 35.840 ( -2.379 2.349 0.024) 3.343 35.903 ( -2.267 -2.268 -0.875) 3.324 36.303 ( -1.021 -0.672 10.084) 10.158 36.887 ( -0.502 -0.795 -7.151) 7.212 50.306 ( -2.333 9.967 24.001) 26.093 53.014 ( 9.605 -24.973 -53.241) 59.587 ======================= Grid point 30 (18/120) ======================= q-point: ( 0.31 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -3.086 6.564 2.769) 7.764 1.713 ( -2.667 1.874 -0.465) 3.292 1.895 ( -0.171 6.180 8.046) 10.147 2.077 ( 3.695 -3.689 2.570) 5.820 2.758 ( 6.308 -1.749 -4.508) 7.948 2.908 ( -2.933 4.251 -7.721) 9.289 3.163 ( -6.132 -5.634 0.305) 8.333 3.225 ( -5.942 2.116 -1.791) 6.557 3.490 ( -0.182 2.230 3.897) 4.494 3.645 ( 3.461 -1.788 -1.080) 4.043 3.755 ( -0.594 -4.687 6.053) 7.678 4.291 ( -1.804 7.237 -4.454) 8.687 4.377 ( 5.522 -4.969 0.193) 7.431 4.459 ( 4.133 5.294 0.897) 6.776 4.819 ( -2.397 -4.409 6.142) 7.932 5.374 ( -7.079 4.683 -7.112) 11.073 18.678 ( 0.523 -2.013 0.361) 2.111 18.742 ( 0.280 1.626 -0.487) 1.720 35.766 ( -3.545 -3.768 0.359) 5.186 35.836 ( -2.814 1.960 -0.004) 3.429 36.293 ( -0.763 0.950 9.484) 9.562 36.866 ( -0.762 -0.099 -7.115) 7.156 50.424 ( -2.450 7.004 29.962) 30.867 52.680 ( 16.717 -32.928 -41.303) 55.405 ======================= Grid point 31 (19/120) ======================= q-point: (-0.69 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.206 -0.206 -1.870) 1.893 1.726 ( -5.064 5.064 -0.312) 7.168 1.983 ( -4.521 4.521 12.218) 13.790 2.069 ( 4.364 -4.364 2.564) 6.684 2.758 ( 2.085 -2.085 -6.786) 7.399 2.933 ( -0.839 0.839 -9.047) 9.124 3.038 ( -0.191 0.191 1.465) 1.490 3.187 ( -3.790 3.790 -2.717) 6.010 3.527 ( -1.097 1.097 4.703) 4.952 3.668 ( 2.669 -2.669 -1.792) 4.178 3.699 ( 2.053 -2.053 5.129) 5.894 4.346 ( -4.921 4.921 -5.226) 8.703 4.381 ( 5.601 -5.601 0.491) 7.936 4.587 ( -0.187 0.187 0.374) 0.458 4.717 ( -0.319 0.319 7.172) 7.187 5.350 ( -6.866 6.866 -6.133) 11.485 18.662 ( 1.194 -1.194 0.402) 1.735 18.762 ( -0.652 0.652 -0.392) 1.002 35.685 ( 0.100 -0.100 0.501) 0.521 35.828 ( -2.318 2.318 0.168) 3.282 36.296 ( -0.975 0.975 9.240) 9.342 36.858 ( -0.533 0.533 -7.134) 7.173 50.469 ( -3.830 3.830 32.296) 32.747 52.511 ( 26.746 -26.746 -37.848) 53.509 ======================= Grid point 35 (20/120) ======================= q-point: ( 0.31 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -13.289 -4.190 10.908) 17.695 1.220 ( -10.644 7.449 13.712) 18.889 1.879 ( -14.196 12.139 15.097) 24.017 2.056 ( 1.128 -1.998 0.518) 2.352 2.149 ( -1.323 2.643 5.234) 6.011 2.872 ( 0.782 -2.465 -5.667) 6.229 3.217 ( -0.172 -2.731 -2.032) 3.408 3.379 ( -2.375 -3.976 -2.806) 5.415 3.571 ( -0.281 1.827 -0.808) 2.017 3.696 ( 0.523 4.174 -2.408) 4.847 3.824 ( -6.817 0.809 -2.398) 7.271 4.202 ( -1.203 2.572 -0.656) 2.915 4.277 ( 9.622 -8.535 9.297) 15.870 4.590 ( 4.061 3.659 -0.200) 5.470 5.078 ( 2.465 -1.063 6.667) 7.187 5.506 ( 6.470 -6.054 -6.409) 10.935 18.626 ( -1.323 0.643 -0.579) 1.581 18.781 ( 1.161 0.381 0.056) 1.223 35.715 ( -3.044 -1.766 -0.426) 3.545 35.887 ( -3.173 2.243 -2.131) 4.432 36.413 ( 4.867 -3.156 9.975) 11.539 36.929 ( 1.104 -0.568 -7.366) 7.470 49.928 ( -7.956 -0.698 14.346) 16.420 52.889 ( -40.814 28.292 -85.989) 99.299 ======================= Grid point 37 (21/120) ======================= q-point: (-0.25 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.000 -15.474 -9.205) 18.004 1.064 ( 0.000 -13.410 -11.457) 17.638 1.750 ( 0.000 -14.018 -21.484) 25.653 2.079 ( 0.000 0.722 -2.928) 3.016 2.121 ( 0.000 0.203 -1.567) 1.580 2.898 ( -0.000 0.161 4.938) 4.941 3.242 ( -0.000 -0.934 4.046) 4.152 3.489 ( -0.000 -3.951 3.957) 5.592 3.490 ( 0.000 -2.576 -1.256) 2.866 3.647 ( -0.000 1.302 2.596) 2.904 3.817 ( 0.000 -6.963 2.504) 7.400 4.174 ( 0.000 -1.256 0.787) 1.482 4.391 ( 0.000 11.176 -9.462) 14.643 4.526 ( -0.000 5.175 0.415) 5.191 5.088 ( 0.000 2.521 -6.828) 7.279 5.571 ( -0.000 7.536 6.154) 9.729 18.620 ( 0.000 -1.293 0.533) 1.398 18.775 ( -0.000 1.362 -0.361) 1.409 35.744 ( 0.000 -3.590 0.373) 3.609 35.855 ( 0.000 -4.879 2.655) 5.554 36.446 ( 0.000 5.668 -9.633) 11.177 36.935 ( -0.000 1.135 7.391) 7.477 49.948 ( 0.000 -8.632 -11.982) 14.767 52.563 ( -0.000 -57.355 85.221) 102.725 ======================= Grid point 38 (22/120) ======================= q-point: (-0.25 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 3.714 -3.714 -14.534) 15.454 1.009 ( 11.720 -11.720 -12.165) 20.560 1.627 ( 10.287 -10.287 -26.871) 30.556 2.085 ( -1.297 1.297 -0.667) 1.951 2.128 ( 1.050 -1.050 -3.710) 3.996 2.894 ( -1.231 1.231 4.748) 5.057 3.235 ( -1.553 1.553 1.480) 2.648 3.341 ( 0.771 -0.771 4.197) 4.336 3.522 ( 4.843 -4.843 1.160) 6.946 3.694 ( 1.279 -1.279 2.734) 3.278 3.726 ( 2.638 -2.638 2.320) 4.393 4.162 ( 2.179 -2.179 1.282) 3.338 4.459 ( -8.522 8.522 -5.798) 13.374 4.632 ( -0.182 0.182 0.402) 0.478 5.113 ( -1.158 1.158 -6.988) 7.177 5.663 ( -8.936 8.936 3.489) 13.110 18.608 ( 0.507 -0.507 0.450) 0.846 18.794 ( -0.254 0.254 -0.112) 0.376 35.678 ( 0.629 -0.629 0.377) 0.967 35.808 ( 4.771 -4.771 2.494) 7.193 36.510 ( -4.948 4.948 -8.834) 11.270 36.946 ( -0.636 0.636 7.430) 7.484 49.823 ( 2.581 -2.581 -9.855) 10.509 51.792 ( 66.751 -66.751 75.403) 120.818 ======================= Grid point 40 (23/120) ======================= q-point: (-0.25 -0.03 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 14.867 -6.294 -7.388) 17.754 1.420 ( 10.532 3.956 -13.296) 17.417 1.971 ( -2.496 -0.208 0.909) 2.665 2.103 ( 0.675 2.139 -2.562) 3.405 2.260 ( 12.845 11.087 -9.248) 19.324 2.874 ( 1.087 -3.352 6.255) 7.179 3.244 ( 2.530 -4.150 2.421) 5.430 3.414 ( 1.030 -5.583 2.006) 6.022 3.542 ( -2.878 -0.138 -0.367) 2.905 3.673 ( -1.942 3.262 1.776) 4.191 3.973 ( 8.913 0.086 2.759) 9.331 4.075 ( -9.624 -5.912 -10.356) 15.324 4.240 ( 1.156 3.400 -0.282) 3.602 4.491 ( -5.978 5.510 0.195) 8.133 5.019 ( -3.798 -0.968 -6.377) 7.485 5.430 ( -1.752 -5.298 8.743) 10.371 18.657 ( 1.911 0.573 0.601) 2.084 18.751 ( -1.895 0.588 -0.175) 1.992 35.781 ( 3.592 -2.716 0.358) 4.518 35.922 ( 0.447 -0.193 1.506) 1.583 36.337 ( -2.979 -2.002 -10.259) 10.869 36.907 ( -1.186 -0.514 7.286) 7.400 50.107 ( 10.528 -2.077 -19.693) 22.427 53.267 ( 0.823 12.744 71.519) 72.650 ======================= Grid point 41 (24/120) ======================= q-point: (-0.25 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 12.606 -2.663 -5.003) 13.821 1.650 ( 6.753 2.441 -12.095) 14.066 1.859 ( -2.595 -3.028 1.879) 4.409 2.136 ( -2.308 3.443 -4.984) 6.482 2.722 ( 6.372 11.699 1.665) 13.426 2.828 ( 3.342 -4.587 7.493) 9.400 3.176 ( 2.504 -7.141 0.769) 7.606 3.265 ( -4.498 -7.421 2.063) 8.920 3.471 ( -0.728 -0.791 -3.702) 3.855 3.686 ( -2.404 3.475 1.680) 4.547 3.852 ( -5.539 -2.502 -8.085) 10.115 4.135 ( 8.497 -1.064 4.046) 9.471 4.372 ( 3.142 5.402 -0.675) 6.286 4.490 ( -5.658 5.877 0.551) 8.176 4.909 ( -4.750 -2.027 -5.729) 7.713 5.308 ( 2.090 -7.703 7.509) 10.958 18.703 ( 1.046 0.437 0.113) 1.140 18.724 ( -1.382 0.567 0.294) 1.522 35.785 ( 2.767 -3.169 0.151) 4.210 35.843 ( -3.617 -3.868 0.324) 5.306 36.282 ( 0.064 -1.009 -9.892) 9.944 36.875 ( -0.777 -0.776 7.267) 7.350 50.264 ( 9.373 -1.729 -28.852) 30.385 53.224 ( -23.131 11.007 53.538) 59.351 ======================= Grid point 42 (25/120) ======================= q-point: (-0.25 -0.03 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 6.626 -2.120 -3.220) 7.666 1.684 ( -1.423 -0.434 1.397) 2.041 1.881 ( 5.819 -1.432 -11.060) 12.579 2.146 ( -3.539 3.543 -6.052) 7.855 2.751 ( 1.945 -4.574 7.227) 8.771 2.947 ( -1.120 4.514 8.854) 10.001 3.065 ( -2.799 -3.664 0.019) 4.611 3.112 ( 3.819 -5.620 1.781) 7.025 3.498 ( 1.762 0.954 -5.088) 5.468 3.711 ( -1.952 3.328 1.262) 4.060 3.751 ( -3.153 0.130 -4.615) 5.591 4.236 ( 6.272 -3.432 5.070) 8.765 4.489 ( -5.622 5.965 0.052) 8.197 4.540 ( 3.486 3.940 -0.940) 5.344 4.772 ( -4.635 -2.218 -5.428) 7.475 5.230 ( 5.478 -7.783 5.331) 10.909 18.687 ( -1.446 0.496 -0.426) 1.587 18.746 ( 0.952 0.096 0.571) 1.114 35.708 ( -2.264 -2.332 -0.443) 3.280 35.778 ( 2.712 -3.096 0.116) 4.118 36.279 ( 0.820 -0.701 -9.301) 9.363 36.853 ( -0.078 -0.554 7.341) 7.363 50.373 ( 6.099 -2.862 -34.795) 35.441 53.002 ( -24.073 16.362 45.355) 53.892 ======================= Grid point 46 (26/120) ======================= q-point: ( 0.18 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -0.000 13.471 13.383) 18.989 0.905 ( -0.000 19.071 5.794) 19.932 1.405 ( -0.000 26.606 11.765) 29.091 2.043 ( 0.000 -1.490 1.117) 1.862 2.100 ( -0.000 0.570 0.625) 0.846 2.963 ( 0.000 0.740 -1.827) 1.971 3.320 ( 0.000 1.495 -3.722) 4.011 3.454 ( -0.000 1.890 2.298) 2.975 3.585 ( 0.000 1.054 -6.084) 6.175 3.691 ( 0.000 -0.883 -2.151) 2.325 3.849 ( -0.000 6.797 -0.922) 6.859 4.141 ( -0.000 -12.576 15.344) 19.839 4.185 ( -0.000 0.456 -0.302) 0.547 4.533 ( 0.000 -5.044 -0.245) 5.050 4.993 ( -0.000 -2.266 2.967) 3.733 5.674 ( 0.000 -3.430 -3.995) 5.266 18.632 ( -0.000 1.403 -0.636) 1.541 18.769 ( 0.000 -1.422 0.200) 1.436 35.749 ( -0.000 3.526 -0.196) 3.532 35.919 ( 0.000 3.524 -3.859) 5.226 36.257 ( -0.000 -5.200 9.062) 10.448 37.047 ( 0.000 -1.217 -3.894) 4.080 49.763 ( -0.000 4.450 6.456) 7.841 54.634 ( 0.000 24.743 -113.518) 116.184 ======================= Grid point 47 (27/120) ======================= q-point: ( 0.18 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -2.696 15.639 5.915) 16.936 1.166 ( -2.423 15.070 10.235) 18.377 1.985 ( 1.887 0.059 -0.577) 1.975 2.076 ( 0.170 1.926 0.380) 1.971 2.124 ( 13.993 15.920 4.783) 21.728 2.969 ( -1.998 1.822 -3.317) 4.280 3.289 ( -7.026 2.780 -2.203) 7.871 3.429 ( -3.445 0.961 0.869) 3.681 3.561 ( -1.032 -4.586 -2.818) 5.480 3.697 ( 2.312 -2.989 -0.441) 3.804 3.861 ( -4.899 -7.820 10.080) 13.666 4.007 ( 0.255 9.218 -0.696) 9.248 4.236 ( 4.132 0.748 0.144) 4.201 4.496 ( 5.776 -5.870 -0.272) 8.240 4.930 ( -0.753 -3.603 2.743) 4.591 5.572 ( -5.848 -1.136 -5.261) 7.948 18.668 ( 0.484 1.778 -0.479) 1.904 18.750 ( 1.035 -2.020 -0.025) 2.270 35.787 ( -2.630 3.409 -0.205) 4.310 35.959 ( -0.701 -0.108 -2.348) 2.453 36.153 ( -2.126 -2.700 7.989) 8.697 37.018 ( -0.502 -1.276 -3.822) 4.061 49.806 ( -5.455 6.541 10.439) 13.473 54.632 ( 6.717 -26.469 -59.148) 65.147 ======================= Grid point 48 (28/120) ======================= q-point: ( 0.18 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -2.515 14.321 2.534) 14.760 1.415 ( 1.845 10.425 9.993) 14.558 1.902 ( -3.066 -3.259 -1.637) 4.764 2.046 ( -0.479 -0.821 3.479) 3.606 2.753 ( 16.219 9.685 -1.236) 18.931 2.958 ( -3.561 3.258 -5.020) 6.964 3.197 ( -8.253 4.043 -1.256) 9.276 3.305 ( -7.829 -7.034 -1.824) 10.682 3.399 ( -2.043 -1.470 3.336) 4.179 3.671 ( 1.610 -3.098 3.608) 5.021 3.751 ( 1.845 -2.788 1.122) 3.527 4.187 ( -0.583 9.281 -1.285) 9.388 4.358 ( 5.480 2.251 0.536) 5.949 4.499 ( 6.091 -6.025 -0.377) 8.576 4.828 ( -1.676 -4.707 2.514) 5.594 5.427 ( -9.130 1.497 -4.312) 10.207 18.702 ( 0.220 -0.121 0.127) 0.281 18.734 ( 0.878 -0.562 -0.493) 1.154 35.787 ( -3.066 2.308 -0.044) 3.838 35.853 ( -4.581 -4.125 -0.620) 6.196 36.117 ( -0.467 0.817 6.349) 6.418 36.985 ( -0.649 -0.851 -3.818) 3.965 49.828 ( -6.140 7.460 14.980) 17.826 54.133 ( 9.557 -37.151 -35.089) 51.988 ======================= Grid point 49 (29/120) ======================= q-point: ( 0.18 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -2.569 8.173 1.589) 8.714 1.584 ( -0.744 5.483 8.149) 9.850 1.809 ( -2.413 -0.005 -0.999) 2.612 2.028 ( 0.255 -0.837 4.821) 4.900 2.876 ( -2.705 0.491 -4.493) 5.268 3.063 ( -2.524 -3.526 -0.396) 4.354 3.076 ( -0.030 1.445 -3.549) 3.832 3.183 ( -1.345 3.375 -5.316) 6.439 3.397 ( 0.912 1.847 5.102) 5.502 3.649 ( 0.934 -1.599 3.315) 3.797 3.755 ( 3.570 -3.106 -0.958) 4.828 4.307 ( -3.290 6.747 -2.112) 7.798 4.489 ( 6.405 -5.682 0.034) 8.562 4.521 ( 4.433 2.761 0.861) 5.293 4.692 ( -2.222 -5.356 2.503) 6.316 5.314 ( -9.264 5.714 -3.002) 11.291 18.681 ( 0.431 -1.431 0.234) 1.513 18.756 ( 0.194 0.717 -0.383) 0.836 35.701 ( -2.396 -2.378 0.262) 3.386 35.780 ( -3.045 2.525 -0.092) 3.957 36.129 ( -0.512 0.967 5.506) 5.614 36.965 ( -0.388 -0.187 -3.874) 3.898 49.850 ( -6.295 7.097 17.795) 20.166 53.737 ( 19.430 -31.143 -27.066) 45.607 ======================= Grid point 54 (30/120) ======================= q-point: ( 0.18 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -6.206 6.206 12.197) 15.027 0.716 ( -8.763 8.763 18.005) 21.857 1.201 ( -22.556 22.556 13.980) 34.827 2.070 ( 0.213 -0.213 2.034) 2.056 2.077 ( 0.197 -0.197 0.164) 0.324 2.953 ( 0.306 -0.306 -1.489) 1.551 3.255 ( 2.234 -2.234 -0.592) 3.214 3.399 ( -0.030 0.030 -1.264) 1.265 3.588 ( -4.446 4.446 -6.690) 9.180 3.736 ( -1.323 1.323 -1.572) 2.444 3.758 ( -2.392 2.392 -1.015) 3.531 4.181 ( -2.088 2.088 -0.661) 3.026 4.262 ( 11.974 -11.974 14.922) 22.570 4.639 ( -0.000 0.000 -0.309) 0.309 5.014 ( 0.963 -0.963 3.060) 3.349 5.701 ( 5.977 -5.977 -0.559) 8.472 18.619 ( -0.676 0.676 -0.569) 1.113 18.795 ( 0.005 -0.005 -0.230) 0.231 35.684 ( -0.616 0.616 -0.197) 0.893 35.877 ( -4.051 4.051 -4.793) 7.469 36.319 ( 5.528 -5.528 10.516) 13.103 37.060 ( 0.686 -0.686 -3.920) 4.038 49.671 ( 0.397 -0.397 5.380) 5.410 54.099 ( -68.611 68.611 -158.052) 185.461 ======================= Grid point 55 (31/120) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 0.000 -11.851 -6.698) 13.613 1.504 ( 0.000 -11.618 -8.777) 14.561 1.988 ( -0.000 4.227 -1.321) 4.428 2.106 ( -0.000 4.482 -0.237) 4.488 2.437 ( 0.000 -7.742 -17.438) 19.079 2.772 ( -0.000 -1.028 7.820) 7.887 3.212 ( 0.000 -4.200 3.283) 5.331 3.466 ( -0.000 0.513 1.912) 1.979 3.546 ( 0.000 -1.362 -0.465) 1.440 3.571 ( -0.000 0.290 2.982) 2.996 3.895 ( 0.000 -8.820 5.127) 10.202 4.182 ( 0.000 -0.772 -0.115) 0.780 4.369 ( -0.000 9.773 -8.030) 12.649 4.408 ( -0.000 5.860 0.686) 5.900 5.193 ( 0.000 4.003 -9.888) 10.668 5.288 ( -0.000 4.048 10.315) 11.080 18.641 ( 0.000 -1.933 0.433) 1.981 18.753 ( -0.000 1.846 -0.492) 1.911 35.808 ( 0.000 -3.755 0.305) 3.767 35.885 ( 0.000 -2.620 1.606) 3.073 36.561 ( 0.000 2.916 -10.115) 10.527 36.740 ( -0.000 1.084 9.849) 9.909 50.545 ( 0.000 -17.801 -23.665) 29.612 51.864 ( -0.000 -14.612 53.414) 55.377 ======================= Grid point 56 (32/120) ======================= q-point: (-0.38 -0.05 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -3.172 -9.304 -11.666) 15.255 1.445 ( 9.688 -11.072 -9.599) 17.567 2.038 ( -2.395 4.073 -0.766) 4.787 2.182 ( 3.039 -1.284 -7.943) 8.601 2.357 ( 5.732 -6.513 -18.731) 20.643 2.725 ( -3.757 0.985 9.017) 9.817 3.167 ( 0.005 0.380 2.947) 2.972 3.316 ( -5.622 -3.770 3.334) 7.545 3.562 ( 1.969 -0.740 0.422) 2.145 3.638 ( 4.673 -0.336 3.351) 5.760 3.758 ( 0.880 -6.337 4.167) 7.635 4.181 ( 2.710 -2.480 1.313) 3.901 4.413 ( -6.349 6.845 -4.489) 10.359 4.590 ( 2.504 3.475 -0.211) 4.289 5.245 ( -1.533 2.959 -9.973) 10.515 5.368 ( -6.589 9.716 7.504) 13.933 18.616 ( 0.564 -1.229 0.397) 1.409 18.784 ( 0.011 1.121 -0.293) 1.159 35.706 ( -1.670 -3.007 0.555) 3.484 35.850 ( 2.723 -3.609 1.675) 4.822 36.605 ( -2.368 3.697 -9.235) 10.225 36.757 ( -0.511 1.043 9.823) 9.892 50.258 ( 4.398 -14.467 -18.667) 24.023 51.558 ( 22.133 -34.028 49.922) 64.342 ======================= Grid point 59 (33/120) ======================= q-point: (-0.38 -0.05 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 10.894 -6.060 -5.467) 13.612 1.777 ( 0.096 0.191 -3.451) 3.458 1.885 ( 2.469 1.336 -1.319) 3.101 2.076 ( -5.856 6.239 0.738) 8.588 2.612 ( 4.390 4.345 -7.997) 10.105 2.768 ( 2.032 -2.784 7.366) 8.132 3.270 ( 4.369 -4.030 1.205) 6.065 3.353 ( -3.495 -5.318 1.286) 6.492 3.536 ( 0.267 -0.383 -1.463) 1.536 3.596 ( -2.193 1.514 1.782) 3.205 4.061 ( 9.397 -1.665 6.095) 11.323 4.089 ( -8.934 -3.462 -8.508) 12.814 4.283 ( 3.133 4.401 -0.321) 5.412 4.374 ( -5.753 5.373 0.096) 7.873 5.097 ( -4.338 -1.793 -9.433) 10.536 5.234 ( 1.945 -3.645 10.566) 11.345 18.686 ( 2.201 0.407 0.492) 2.292 18.719 ( -2.169 0.349 -0.409) 2.235 35.840 ( 3.009 -2.645 0.088) 4.007 35.889 ( -1.666 -1.779 0.572) 2.503 36.513 ( -0.765 -0.982 -10.798) 10.870 36.719 ( -0.612 -0.582 9.751) 9.787 50.883 ( 14.805 2.282 -33.953) 37.111 51.970 ( -11.221 7.511 50.081) 51.869 ======================= Grid point 60 (34/120) ======================= q-point: ( 0.62 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -6.322 -2.284 3.269) 7.475 1.686 ( 8.037 -3.657 -1.303) 8.925 2.062 ( -3.917 6.176 -0.981) 7.379 2.116 ( 5.459 3.539 -5.517) 8.530 2.677 ( -3.935 1.086 2.652) 4.868 2.768 ( 2.659 -1.794 5.675) 6.519 3.166 ( -3.631 -5.899 -0.011) 6.927 3.209 ( 1.541 -6.457 -0.227) 6.642 3.564 ( 1.636 1.818 -3.454) 4.232 3.605 ( -0.489 1.962 2.447) 3.175 3.893 ( -6.324 -1.379 -7.308) 9.762 4.177 ( 7.603 -3.178 6.939) 10.773 4.381 ( -4.731 5.591 -0.147) 7.325 4.471 ( 5.317 4.938 -0.445) 7.269 4.967 ( -3.472 -3.779 -8.513) 9.940 5.216 ( 4.699 -5.125 8.567) 11.034 18.686 ( -2.001 0.578 -0.468) 2.134 18.733 ( 1.826 0.238 0.460) 1.898 35.773 ( -3.519 -3.435 -0.387) 4.933 35.837 ( 2.543 -3.011 -0.072) 3.942 36.497 ( 0.727 -0.895 -10.767) 10.828 36.698 ( 0.155 -1.026 9.717) 9.773 51.158 ( 7.315 3.608 -43.982) 44.732 51.805 ( -21.813 11.387 45.322) 51.571 ======================= Grid point 61 (35/120) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -3.517 3.517 6.288) 8.017 1.745 ( 5.517 -5.517 -2.161) 8.096 2.063 ( -6.697 6.697 4.328) 10.413 2.250 ( 4.092 -4.092 -13.893) 15.050 2.606 ( -4.027 4.027 8.748) 10.439 2.776 ( 1.860 -1.860 5.475) 6.074 3.062 ( 1.469 -1.469 -0.897) 2.263 3.156 ( 2.973 -2.973 0.369) 4.220 3.613 ( -1.143 1.143 -1.347) 2.105 3.625 ( 0.181 -0.181 -0.078) 0.268 3.813 ( -2.546 2.546 -6.173) 7.146 4.221 ( 5.372 -5.372 7.383) 10.594 4.391 ( -5.076 5.076 -0.497) 7.195 4.597 ( -0.002 0.002 -0.634) 0.634 4.871 ( 1.581 -1.581 -8.225) 8.523 5.213 ( 5.503 -5.503 7.495) 10.805 18.671 ( -1.250 1.250 -0.533) 1.846 18.754 ( 0.778 -0.778 0.360) 1.157 35.696 ( -0.085 0.085 -0.542) 0.555 35.832 ( 2.713 -2.713 -0.213) 3.843 36.497 ( 0.968 -0.968 -10.647) 10.735 36.689 ( 0.850 -0.850 9.718) 9.792 51.266 ( -0.247 0.247 -48.117) 48.119 51.689 ( -18.583 18.583 43.668) 50.966 ======================= Grid point 64 (36/120) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( -0.000 17.095 0.000) 17.095 0.434 ( -0.000 22.522 0.000) 22.522 0.666 ( -0.000 34.509 0.000) 34.509 2.055 ( 0.000 -0.848 -0.000) 0.848 2.074 ( -0.000 1.008 0.000) 1.008 2.965 ( -0.000 0.396 0.000) 0.396 3.331 ( -0.000 1.676 0.000) 1.676 3.408 ( -0.000 0.099 0.000) 0.099 3.713 ( 0.000 -1.604 -0.000) 1.604 3.762 ( -0.000 3.496 0.000) 3.496 3.794 ( 0.000 -0.662 -0.000) 0.662 4.004 ( 0.000 -5.511 -0.000) 5.511 4.172 ( -0.000 1.532 0.000) 1.532 4.613 ( 0.000 -2.960 -0.000) 2.960 4.993 ( 0.000 -0.934 -0.000) 0.934 5.743 ( 0.000 -1.120 -0.000) 1.120 18.620 ( -0.000 0.734 0.000) 0.734 18.789 ( 0.000 -0.776 -0.000) 0.776 35.695 ( -0.000 2.255 0.000) 2.255 35.962 ( -0.000 0.705 0.000) 0.705 36.178 ( 0.000 -1.449 -0.000) 1.449 37.105 ( 0.000 -0.739 -0.000) 0.739 49.659 ( -0.000 1.281 0.000) 1.281 56.555 ( 0.000 -18.395 -0.000) 18.395 ======================= Grid point 65 (37/120) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -8.446 21.668 0.000) 23.256 0.713 ( 6.880 14.336 -0.000) 15.901 1.596 ( 23.462 26.881 -0.000) 35.680 2.029 ( -0.354 -1.520 0.000) 1.561 2.081 ( -1.358 0.144 0.000) 1.365 2.973 ( -0.549 0.862 0.000) 1.022 3.263 ( -8.171 2.085 0.000) 8.433 3.405 ( -0.772 0.097 0.000) 0.778 3.692 ( 1.683 -2.600 -0.000) 3.098 3.776 ( 0.562 -1.118 -0.000) 1.251 3.833 ( -5.672 -8.223 0.000) 9.989 3.860 ( 0.454 6.630 0.000) 6.646 4.221 ( 3.061 1.147 -0.000) 3.269 4.598 ( 4.601 -4.237 -0.000) 6.255 4.957 ( -0.815 -2.118 0.000) 2.269 5.657 ( -5.320 -2.059 0.000) 5.704 18.645 ( 0.580 1.285 -0.000) 1.410 18.785 ( 1.201 -1.423 -0.000) 1.862 35.725 ( -1.900 3.113 0.000) 3.647 35.986 ( 0.513 1.233 -0.000) 1.335 36.112 ( -2.568 -3.242 0.000) 4.136 37.080 ( -0.617 -1.194 0.000) 1.344 49.629 ( -5.419 2.423 0.000) 5.936 56.015 ( -5.384 -31.900 0.000) 32.352 ======================= Grid point 66 (38/120) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.337 17.080 0.000) 17.084 1.090 ( 6.771 11.169 -0.000) 13.061 1.977 ( -1.455 -3.145 0.000) 3.465 2.021 ( -3.103 -0.568 0.000) 3.154 2.470 ( 21.212 19.560 -0.000) 28.853 2.970 ( -1.844 1.076 0.000) 2.135 3.145 ( -7.702 1.759 0.000) 7.900 3.376 ( -1.553 -0.821 0.000) 1.757 3.510 ( -9.123 -9.603 0.000) 13.246 3.665 ( 0.331 -2.076 -0.000) 2.102 3.786 ( 2.908 -1.504 -0.000) 3.273 4.027 ( 1.552 8.243 -0.000) 8.388 4.319 ( 4.226 1.846 -0.000) 4.612 4.607 ( 4.665 -4.307 -0.000) 6.349 4.881 ( -1.763 -3.385 0.000) 3.816 5.481 ( -8.457 -2.245 0.000) 8.750 18.684 ( 0.749 1.297 -0.000) 1.498 18.769 ( 0.406 -1.822 -0.000) 1.866 35.739 ( -2.146 2.410 0.000) 3.227 35.958 ( -4.998 -5.092 0.000) 7.135 36.023 ( 0.586 1.327 -0.000) 1.451 37.043 ( -0.818 -1.130 0.000) 1.395 49.578 ( -5.379 3.437 0.000) 6.383 55.248 ( -5.956 -34.484 0.000) 34.994 ======================= Grid point 67 (39/120) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 1.592 11.721 -0.000) 11.828 1.369 ( 3.980 6.838 -0.000) 7.912 1.856 ( -3.355 -2.911 0.000) 4.442 1.979 ( -1.250 -0.129 0.000) 1.257 2.922 ( -2.603 -0.539 0.000) 2.659 3.042 ( -0.587 3.081 0.000) 3.136 3.116 ( 5.848 8.104 -0.000) 9.994 3.197 ( -3.725 -4.614 0.000) 5.930 3.324 ( -1.385 -1.208 0.000) 1.838 3.638 ( 0.183 -1.158 -0.000) 1.172 3.814 ( 3.147 -1.869 -0.000) 3.660 4.195 ( 0.295 6.687 0.000) 6.694 4.450 ( 4.585 3.023 -0.000) 5.492 4.607 ( 4.425 -4.819 -0.000) 6.542 4.764 ( -2.521 -4.530 0.000) 5.184 5.281 ( -9.637 0.393 0.000) 9.645 18.701 ( -0.132 -0.660 0.000) 0.673 18.753 ( 0.508 -0.102 -0.000) 0.518 35.736 ( -2.105 1.437 0.000) 2.548 35.767 ( -4.537 -3.990 0.000) 6.042 36.053 ( 0.222 0.984 -0.000) 1.008 37.012 ( -0.571 -0.633 0.000) 0.853 49.559 ( -4.544 4.292 0.000) 6.250 54.601 ( 2.118 -27.422 -0.000) 27.503 ======================= Grid point 68 (40/120) ======================= q-point: ( 0.06 -0.06 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -3.927 3.927 0.000) 5.554 1.475 ( -1.031 1.031 0.000) 1.458 1.791 ( -0.643 0.643 0.000) 0.909 1.965 ( -0.435 0.435 0.000) 0.616 2.874 ( -1.656 1.656 0.000) 2.342 3.037 ( -3.669 3.669 0.000) 5.189 3.044 ( 0.665 -0.665 -0.000) 0.941 3.297 ( 0.014 -0.014 -0.000) 0.020 3.364 ( 1.995 -1.995 -0.000) 2.822 3.629 ( 0.560 -0.560 -0.000) 0.792 3.827 ( 2.520 -2.520 -0.000) 3.564 4.264 ( -3.133 3.133 0.000) 4.430 4.568 ( 0.007 -0.007 -0.000) 0.010 4.607 ( 5.161 -5.161 -0.000) 7.299 4.645 ( 1.416 -1.416 -0.000) 2.002 5.183 ( -6.254 6.254 0.000) 8.844 18.686 ( 0.448 -0.448 -0.000) 0.633 18.762 ( -0.004 0.004 0.000) 0.006 35.674 ( -0.049 0.049 0.000) 0.069 35.732 ( -1.903 1.903 0.000) 2.691 36.065 ( -0.385 0.385 0.000) 0.544 37.000 ( -0.021 0.021 0.000) 0.030 49.558 ( -4.391 4.391 0.000) 6.209 54.354 ( 14.964 -14.964 -0.000) 21.162 ======================= Grid point 74 (41/120) ======================= q-point: (-0.51 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 0.000 -5.214 -0.261) 5.221 1.836 ( 0.000 -6.568 -5.585) 8.622 1.870 ( -0.000 5.972 1.884) 6.262 1.946 ( -0.000 7.561 2.327) 7.911 2.632 ( -0.000 1.273 7.239) 7.350 2.804 ( 0.000 -0.136 -11.927) 11.928 3.281 ( 0.000 -7.043 0.789) 7.087 3.401 ( -0.000 3.799 -0.137) 3.801 3.535 ( -0.000 -1.523 1.889) 2.427 3.569 ( 0.000 -0.675 -0.403) 0.786 3.939 ( 0.000 -9.567 8.012) 12.479 4.220 ( 0.000 -1.570 -1.397) 2.102 4.292 ( -0.000 4.397 0.838) 4.476 4.318 ( -0.000 10.363 -5.732) 11.843 5.052 ( -0.000 -1.747 10.531) 10.675 5.324 ( 0.000 3.800 -10.831) 11.479 18.673 ( 0.000 -2.205 0.431) 2.246 18.725 ( -0.000 2.203 -0.505) 2.260 35.871 ( 0.000 -2.984 -0.175) 2.989 35.889 ( -0.000 -0.261 0.809) 0.850 36.518 ( -0.000 0.421 10.830) 10.838 36.724 ( 0.000 0.602 -9.369) 9.388 51.058 ( -0.000 4.889 35.840) 36.172 51.553 ( 0.000 -24.056 -37.605) 44.641 ======================= Grid point 75 (42/120) ======================= q-point: (-0.51 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -4.651 -8.200 -7.448) 12.014 1.784 ( 7.677 -8.199 -5.362) 12.446 1.933 ( -4.712 6.839 0.711) 8.335 2.178 ( 5.914 7.197 2.663) 9.688 2.600 ( -2.100 -3.748 3.897) 5.801 2.795 ( 0.333 -0.710 -14.945) 14.965 3.150 ( -1.026 -4.290 1.673) 4.717 3.328 ( -7.040 -2.627 1.737) 7.712 3.532 ( 1.911 0.582 1.722) 2.638 3.598 ( 2.882 -0.027 1.288) 3.157 3.781 ( 0.093 -6.738 6.194) 9.153 4.211 ( 3.294 -2.808 0.483) 4.355 4.367 ( -2.354 5.616 -2.441) 6.560 4.524 ( 2.006 6.341 -2.463) 7.092 5.043 ( -4.141 4.960 9.776) 11.719 5.378 ( -2.557 4.480 -10.326) 11.543 18.638 ( 0.464 -1.824 0.377) 1.920 18.764 ( 0.072 1.730 -0.424) 1.782 35.762 ( -2.891 -4.022 0.539) 4.982 35.873 ( 0.774 -1.675 1.017) 2.107 36.528 ( -0.519 1.077 10.715) 10.781 36.737 ( -1.102 1.661 -8.811) 9.034 51.077 ( 6.179 -8.900 31.056) 32.892 51.131 ( 8.338 -25.448 -23.684) 35.750 ======================= Grid point 76 (43/120) ======================= q-point: (-0.51 -0.06 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 2.670 -2.670 -10.055) 10.741 1.780 ( 8.463 -8.463 -6.129) 13.446 1.957 ( -5.281 5.281 0.553) 7.490 2.416 ( -4.397 4.397 12.530) 13.988 2.422 ( 4.918 -4.918 -7.518) 10.242 2.793 ( 0.814 -0.814 -15.488) 15.531 3.108 ( -0.813 0.813 2.877) 3.099 3.203 ( -0.002 0.002 0.680) 0.680 3.568 ( 0.761 -0.761 1.142) 1.569 3.642 ( 1.434 -1.434 2.973) 3.599 3.700 ( 3.207 -3.207 4.967) 6.726 4.218 ( 3.915 -3.915 1.315) 5.690 4.398 ( -4.068 4.068 -4.048) 7.035 4.604 ( -0.354 0.354 0.343) 0.606 5.059 ( -8.375 8.375 8.352) 14.493 5.397 ( -4.041 4.041 -10.015) 11.531 18.625 ( 1.107 -1.107 0.379) 1.611 18.783 ( -0.721 0.721 -0.292) 1.060 35.683 ( 0.563 -0.563 0.565) 0.976 35.864 ( 1.437 -1.437 1.111) 2.316 36.534 ( -0.950 0.950 10.617) 10.702 36.742 ( -1.872 1.872 -8.548) 8.949 50.932 ( 19.704 -19.704 -26.720) 38.606 51.065 ( 11.335 -11.335 36.230) 39.618 ======================= Grid point 80 (44/120) ======================= q-point: ( 0.49 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -9.330 0.061 8.638) 12.715 1.769 ( -6.639 6.028 10.752) 14.000 1.886 ( 4.371 -3.739 -1.894) 6.056 2.286 ( 2.027 7.052 5.577) 9.216 2.616 ( -4.265 1.025 -1.446) 4.619 2.636 ( -4.002 -0.123 0.122) 4.006 3.135 ( -0.573 -3.869 -0.859) 4.004 3.252 ( 0.268 -5.063 -2.922) 5.852 3.557 ( 1.408 -0.126 1.769) 2.264 3.681 ( 2.216 1.840 -2.857) 4.057 3.898 ( -6.384 0.753 -5.287) 8.323 4.158 ( 7.023 -5.124 8.768) 12.347 4.312 ( -3.416 4.514 -0.574) 5.690 4.573 ( 3.927 3.440 -0.507) 5.245 5.130 ( 2.284 -5.959 -7.614) 9.935 5.134 ( 3.933 -3.360 6.732) 8.490 18.661 ( -1.711 0.988 -0.550) 2.051 18.759 ( 1.495 -0.153 0.147) 1.510 35.724 ( -2.489 -1.970 -0.476) 3.210 35.884 ( 1.388 -1.661 -0.741) 2.288 36.509 ( 1.670 -1.830 10.758) 11.040 36.722 ( 1.097 -0.910 -9.795) 9.898 50.668 ( -15.128 7.618 32.986) 37.081 52.222 ( -3.818 10.885 -59.400) 60.510 ======================= Grid point 83 (45/120) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 0.000 -0.000 -17.069) 17.069 0.340 ( 0.000 -0.000 -17.069) 17.069 0.733 ( 0.000 -0.000 -36.752) 36.752 2.075 ( 0.000 -0.000 -1.178) 1.178 2.075 ( 0.000 -0.000 -1.178) 1.178 2.956 ( -0.000 0.000 0.763) 0.763 3.303 ( -0.000 0.000 1.200) 1.200 3.303 ( -0.000 0.000 1.200) 1.200 3.406 ( -0.000 0.000 0.210) 0.210 3.715 ( -0.000 0.000 1.337) 1.337 3.715 ( -0.000 0.000 1.337) 1.337 4.137 ( -0.000 0.000 0.705) 0.705 4.640 ( -0.000 0.000 0.146) 0.146 4.640 ( -0.000 0.000 0.146) 0.146 5.032 ( 0.000 -0.000 -3.195) 3.195 5.994 ( -0.000 0.000 2.745) 2.745 18.610 ( -0.000 0.000 0.251) 0.251 18.797 ( 0.000 -0.000 -0.137) 0.137 35.670 ( -0.000 0.000 0.208) 0.208 35.670 ( -0.000 0.000 0.208) 0.208 36.573 ( 0.000 -0.000 -2.457) 2.457 37.073 ( -0.000 0.000 3.961) 3.961 49.680 ( 0.000 -0.000 -3.295) 3.295 49.680 ( 0.000 -0.000 -3.295) 3.295 ======================= Grid point 85 (46/120) ======================= q-point: (-0.07 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 8.703 8.703 -7.024) 14.170 1.041 ( 8.565 8.565 -14.215) 18.676 2.026 ( 7.405 7.405 -1.812) 10.627 2.032 ( -2.381 -2.381 1.227) 3.584 2.115 ( 14.562 14.562 -5.312) 21.268 2.928 ( -0.968 -0.968 3.619) 3.869 3.157 ( -2.756 -2.756 -0.305) 3.910 3.389 ( -0.719 -0.719 0.823) 1.308 3.594 ( -3.499 -3.499 2.968) 5.770 3.777 ( 0.208 0.208 0.511) 0.589 3.886 ( -6.935 -6.935 -10.604) 14.444 3.895 ( 4.619 4.619 0.586) 6.559 4.275 ( 2.763 2.763 0.274) 3.917 4.642 ( 0.155 0.155 0.665) 0.700 4.958 ( -2.040 -2.040 -2.786) 4.010 5.504 ( -5.236 -5.236 4.614) 8.725 18.656 ( 1.184 1.184 0.498) 1.746 18.788 ( -0.505 -0.505 0.439) 0.839 35.707 ( 0.511 0.511 0.170) 0.743 35.952 ( -0.033 -0.033 2.310) 2.310 36.158 ( -3.260 -3.260 -8.250) 9.451 37.026 ( -1.031 -1.031 3.857) 4.124 49.662 ( 0.088 0.088 -10.486) 10.487 54.971 ( -2.673 -2.673 72.115) 72.214 ======================= Grid point 86 (47/120) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 8.503 8.503 -4.029) 12.682 1.342 ( 6.946 6.946 -10.671) 14.504 1.906 ( -3.840 -3.840 1.691) 5.687 2.044 ( -0.216 -0.216 -5.674) 5.683 2.824 ( 15.828 15.828 1.582) 22.440 2.884 ( -1.419 -1.419 5.597) 5.946 3.053 ( -2.525 -2.525 -0.496) 3.606 3.290 ( -6.110 -6.110 3.003) 9.148 3.402 ( -2.817 -2.817 -3.471) 5.284 3.714 ( -1.807 -1.807 -5.161) 5.759 3.816 ( 0.457 0.457 0.791) 1.021 4.075 ( 4.404 4.404 1.095) 6.323 4.393 ( 3.493 3.493 -0.237) 4.945 4.648 ( 0.108 0.108 0.668) 0.685 4.860 ( -3.099 -3.099 -2.507) 5.050 5.296 ( -5.522 -5.522 3.985) 8.767 18.698 ( 0.817 0.817 0.099) 1.160 18.758 ( -0.794 -0.794 0.503) 1.230 35.717 ( 0.014 0.014 0.135) 0.136 35.850 ( -4.563 -4.563 0.580) 6.479 36.104 ( 0.047 0.047 -6.430) 6.430 36.988 ( -0.886 -0.886 3.888) 4.085 49.680 ( 0.789 0.789 -15.994) 16.033 54.607 ( -12.195 -12.195 40.467) 43.988 ======================= Grid point 87 (48/120) ======================= q-point: (-0.07 -0.07 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 3.983 3.983 -2.652) 6.226 1.536 ( 2.852 2.852 -9.514) 10.334 1.786 ( -1.922 -1.922 1.726) 3.220 2.035 ( -0.163 -0.163 -7.074) 7.078 2.821 ( -1.424 -1.424 5.681) 6.028 2.991 ( -0.694 -0.694 0.642) 1.172 3.076 ( -3.336 -3.336 0.790) 4.783 3.200 ( 2.950 2.950 7.019) 8.165 3.400 ( 2.355 2.355 -4.537) 5.628 3.673 ( -0.480 -0.480 -3.567) 3.631 3.833 ( 0.297 0.297 1.626) 1.679 4.197 ( 1.735 1.735 1.982) 3.154 4.532 ( 3.389 3.389 -0.584) 4.829 4.652 ( 0.213 0.213 0.285) 0.414 4.731 ( -3.396 -3.396 -2.292) 5.322 5.125 ( -2.810 -2.810 2.247) 4.565 18.698 ( -0.430 -0.430 -0.271) 0.666 18.754 ( 0.285 0.285 0.547) 0.679 35.700 ( -2.467 -2.467 -0.232) 3.496 35.714 ( -0.107 -0.107 0.106) 0.185 36.114 ( 0.215 0.215 -5.459) 5.468 36.964 ( -0.344 -0.344 3.967) 3.997 49.709 ( 0.498 0.498 -19.422) 19.435 54.245 ( -5.468 -5.468 30.938) 31.890 ======================= Grid point 92 (49/120) ======================= q-point: ( 0.37 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -0.000 10.238 10.729) 14.829 1.615 ( -0.000 12.815 3.697) 13.338 1.937 ( 0.000 -1.779 -1.332) 2.222 2.034 ( 0.000 -4.532 -1.796) 4.875 2.380 ( -0.000 11.151 7.260) 13.306 2.948 ( 0.000 2.882 -6.610) 7.211 3.352 ( -0.000 3.713 -2.459) 4.453 3.421 ( 0.000 -6.281 -1.382) 6.432 3.532 ( -0.000 -0.575 1.235) 1.362 3.603 ( 0.000 -1.547 -1.114) 1.907 3.944 ( -0.000 -9.911 9.969) 14.057 4.175 ( -0.000 11.631 -3.096) 12.036 4.218 ( -0.000 1.598 0.871) 1.820 4.318 ( 0.000 -4.765 -0.442) 4.786 4.947 ( -0.000 -4.553 6.621) 8.035 5.478 ( 0.000 1.274 -9.396) 9.482 18.692 ( -0.000 2.250 -0.555) 2.318 18.706 ( 0.000 -2.152 0.419) 2.193 35.864 ( -0.000 1.779 0.161) 1.786 35.925 ( 0.000 -1.312 -1.136) 1.735 36.314 ( -0.000 -1.141 10.090) 10.155 36.892 ( 0.000 -0.778 -7.102) 7.144 50.332 ( -0.000 9.683 21.935) 23.977 52.914 ( 0.000 -24.590 -52.955) 58.386 ======================= Grid point 93 (50/120) ======================= q-point: ( 0.37 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -2.984 4.784 4.355) 7.124 1.782 ( -4.200 6.969 0.917) 8.188 1.895 ( -0.119 2.204 2.135) 3.071 2.005 ( 3.966 -2.873 -0.063) 4.898 2.608 ( 7.457 2.139 0.248) 7.762 2.979 ( -3.276 3.804 -8.108) 9.536 3.256 ( -2.940 -7.457 -0.491) 8.030 3.340 ( -6.104 0.550 -0.887) 6.193 3.500 ( -0.526 0.040 1.610) 1.694 3.590 ( 2.175 -1.199 0.174) 2.489 3.771 ( -0.838 -6.340 7.163) 9.603 4.266 ( 3.265 -1.581 -0.486) 3.660 4.308 ( 2.457 1.902 -0.626) 3.170 4.411 ( 0.552 10.610 -1.756) 10.768 4.856 ( -1.438 -3.366 7.042) 7.936 5.484 ( -4.186 3.865 -8.503) 10.236 18.669 ( 0.396 -2.149 0.359) 2.214 18.737 ( 0.242 2.042 -0.475) 2.110 35.832 ( -3.118 -3.758 0.270) 4.890 35.875 ( -1.121 -0.037 0.080) 1.125 36.306 ( -0.523 0.791 9.651) 9.698 36.879 ( -0.559 -0.015 -6.858) 6.880 50.462 ( -1.565 5.991 25.069) 25.822 52.408 ( 10.879 -37.042 -37.828) 54.050 ======================= Grid point 94 (51/120) ======================= q-point: (-0.63 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -1.265 -2.543 -4.165) 5.041 1.824 ( -4.981 7.385 -0.003) 8.908 1.971 ( 5.142 -3.254 0.760) 6.133 2.056 ( -2.195 5.696 9.913) 11.642 2.678 ( 5.467 -6.170 -5.490) 9.904 2.981 ( -3.496 3.495 -8.635) 9.950 3.073 ( -3.129 -3.437 2.330) 5.199 3.251 ( -3.097 0.699 -3.456) 4.693 3.530 ( 1.048 1.391 3.002) 3.471 3.620 ( 2.244 -0.963 0.275) 2.457 3.673 ( 0.801 -3.988 4.791) 6.285 4.279 ( 4.978 -4.714 0.650) 6.886 4.401 ( -0.586 4.062 -3.373) 5.313 4.569 ( 0.403 4.287 -0.249) 4.313 4.779 ( -4.691 1.949 7.658) 9.189 5.476 ( -6.086 5.772 -7.463) 11.228 18.643 ( 0.817 -1.612 0.354) 1.842 18.770 ( -0.262 1.280 -0.349) 1.352 35.703 ( -1.945 -2.611 0.498) 3.293 35.859 ( -0.823 0.255 0.470) 0.982 36.314 ( -0.823 1.153 9.280) 9.388 36.872 ( -0.875 0.657 -6.740) 6.828 50.515 ( -1.102 2.417 26.986) 27.116 52.030 ( 22.953 -34.326 -30.985) 51.625 ======================= Grid point 99 (52/120) ======================= q-point: ( 0.37 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -6.471 6.471 10.498) 13.927 1.356 ( -7.305 7.305 15.772) 18.854 2.003 ( 3.105 -3.105 -1.623) 4.681 2.105 ( -6.878 6.878 6.231) 11.551 2.257 ( -11.400 11.400 9.208) 18.567 2.821 ( 2.387 -2.387 -7.121) 7.881 3.161 ( 2.299 -2.299 -0.061) 3.252 3.339 ( 0.958 -0.958 -3.950) 4.175 3.571 ( 1.704 -1.704 0.090) 2.412 3.750 ( -0.590 0.590 -1.962) 2.132 3.866 ( -4.446 4.446 -2.523) 6.774 4.108 ( 8.328 -8.328 10.745) 15.943 4.265 ( -3.144 3.144 -0.770) 4.513 4.627 ( 0.032 -0.032 -0.815) 0.817 5.047 ( 2.317 -2.317 6.282) 7.086 5.382 ( 6.022 -6.022 -7.391) 11.276 18.644 ( -1.263 1.263 -0.627) 1.893 18.780 ( 0.569 -0.569 -0.228) 0.837 35.702 ( -0.532 0.532 -0.341) 0.826 35.915 ( -0.471 0.471 -1.541) 1.679 36.346 ( 3.397 -3.397 10.378) 11.436 36.914 ( 1.009 -1.009 -7.330) 7.468 49.961 ( -4.513 4.513 19.412) 20.434 53.374 ( -18.211 18.211 -80.318) 84.346 ======================= Grid point 101 (53/120) ======================= q-point: (-0.20 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 0.000 -11.537 -13.507) 17.763 0.809 ( 0.000 -12.395 -13.217) 18.120 1.527 ( 0.000 -8.421 -31.836) 32.931 2.099 ( 0.000 0.915 -2.122) 2.311 2.115 ( 0.000 -0.579 -2.040) 2.120 2.907 ( -0.000 0.634 4.251) 4.298 3.247 ( -0.000 1.251 3.210) 3.445 3.367 ( 0.000 -7.996 4.307) 9.082 3.435 ( 0.000 -2.995 -0.345) 3.015 3.668 ( -0.000 0.837 2.517) 2.653 3.713 ( 0.000 -3.830 2.493) 4.570 4.139 ( 0.000 -1.993 1.254) 2.354 4.569 ( -0.000 6.912 -3.376) 7.693 4.606 ( -0.000 3.061 0.284) 3.075 5.123 ( 0.000 1.197 -7.128) 7.228 5.767 ( -0.000 11.988 3.406) 12.463 18.604 ( -0.000 -0.328 0.397) 0.515 18.795 ( -0.000 0.712 -0.307) 0.776 35.686 ( 0.000 -2.250 0.398) 2.285 35.742 ( 0.000 -6.452 2.272) 6.840 36.566 ( 0.000 6.461 -7.476) 9.882 36.952 ( -0.000 0.675 7.458) 7.489 49.819 ( 0.000 -4.730 -7.664) 9.007 50.986 ( 0.000 -98.901 51.735) 111.615 ======================= Grid point 104 (54/120) ======================= q-point: (-0.20 -0.09 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 12.440 0.322 -7.651) 14.608 1.502 ( 8.043 4.946 -15.126) 17.831 1.932 ( -4.155 -3.281 2.384) 5.806 2.157 ( 0.311 2.853 -6.431) 7.042 2.522 ( 13.711 15.019 -3.462) 20.629 2.797 ( 0.065 -4.259 7.924) 8.996 3.144 ( 0.565 -5.440 0.139) 5.472 3.320 ( -1.498 -4.729 3.631) 6.148 3.517 ( -3.440 -2.244 -2.145) 4.634 3.730 ( -2.074 2.553 1.934) 3.815 3.966 ( -6.641 -5.101 -10.125) 13.139 3.983 ( 7.373 1.197 3.150) 8.106 4.319 ( 2.623 4.430 0.140) 5.150 4.586 ( -4.027 4.098 0.774) 5.797 4.990 ( -3.683 -2.127 -5.889) 7.264 5.304 ( -1.914 -7.242 7.979) 10.944 18.672 ( 1.666 1.006 0.569) 2.028 18.759 ( -1.648 0.020 0.163) 1.657 35.732 ( 2.437 -2.026 0.336) 3.187 35.900 ( -2.054 -2.227 0.963) 3.179 36.296 ( -1.699 -1.936 -10.341) 10.657 36.893 ( -1.105 -0.882 7.309) 7.444 50.089 ( 8.517 0.760 -24.796) 26.228 53.501 ( -4.858 9.469 67.414) 68.249 ======================= Grid point 105 (55/120) ======================= q-point: (-0.20 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 9.210 1.744 -4.981) 10.615 1.705 ( 2.492 3.216 -10.497) 11.258 1.802 ( -0.093 -2.939 -0.392) 2.966 2.196 ( -1.568 2.770 -9.302) 9.831 2.718 ( 0.923 -4.824 9.146) 10.381 2.931 ( 3.842 7.833 7.058) 11.222 3.054 ( 1.555 -5.247 0.188) 5.476 3.137 ( -4.368 -5.623 1.506) 7.278 3.470 ( 0.797 0.796 -4.977) 5.103 3.744 ( -1.445 2.363 1.342) 3.078 3.813 ( -3.408 -1.576 -5.721) 6.843 4.121 ( 5.658 -0.295 4.444) 7.201 4.469 ( 3.675 4.700 -0.714) 6.009 4.590 ( -4.233 4.430 0.749) 6.173 4.862 ( -4.543 -2.925 -5.032) 7.383 5.159 ( 1.513 -7.387 5.639) 9.416 18.709 ( -0.152 0.094 -0.261) 0.316 18.733 ( -0.159 0.384 0.692) 0.807 35.732 ( 1.823 -2.143 0.228) 2.823 35.767 ( -3.688 -3.881 -0.151) 5.356 36.268 ( 0.287 -0.493 -9.547) 9.564 36.860 ( -0.636 -0.719 7.389) 7.451 50.250 ( 6.518 0.276 -33.889) 34.511 53.386 ( -15.647 5.300 53.070) 55.582 ======================= Grid point 106 (56/120) ======================= q-point: (-0.20 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 2.701 -2.701 -3.916) 5.471 1.696 ( -1.638 1.638 1.854) 2.967 1.840 ( 2.884 -2.884 -12.571) 13.216 2.206 ( -2.557 2.557 -10.104) 10.732 2.671 ( 3.057 -3.057 9.285) 10.242 2.995 ( 0.468 -0.468 3.400) 3.464 3.029 ( 0.180 -0.180 0.684) 0.730 3.040 ( 0.863 -0.863 7.757) 7.853 3.513 ( -0.126 0.126 -4.963) 4.966 3.754 ( -0.765 0.765 -5.742) 5.843 3.768 ( -1.929 1.929 3.041) 4.085 4.173 ( 2.975 -2.975 5.020) 6.550 4.582 ( -0.504 0.504 -0.629) 0.950 4.595 ( -4.162 4.162 0.517) 5.908 4.755 ( -0.962 0.962 -5.069) 5.248 5.100 ( 5.265 -5.265 3.943) 8.426 18.697 ( -0.495 0.495 -0.495) 0.857 18.745 ( 0.172 -0.172 0.704) 0.744 35.684 ( 0.060 -0.060 -0.476) 0.483 35.728 ( 1.944 -1.944 0.211) 2.758 36.268 ( 0.432 -0.432 -9.211) 9.231 36.847 ( 0.104 -0.104 7.456) 7.457 50.318 ( 2.787 -2.787 -37.461) 37.668 53.268 ( -11.179 11.179 48.940) 51.431 ======================= Grid point 111 (57/120) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -0.000 13.337 10.952) 17.258 1.252 ( -0.000 17.281 3.671) 17.666 1.874 ( -0.000 20.275 3.559) 20.585 2.022 ( -0.000 1.150 2.671) 2.908 2.098 ( 0.000 -0.883 -0.086) 0.887 2.989 ( 0.000 2.214 -2.682) 3.477 3.358 ( 0.000 2.406 -3.751) 4.457 3.487 ( -0.000 1.432 2.494) 2.876 3.556 ( 0.000 -3.487 -3.158) 4.705 3.668 ( 0.000 -1.911 -2.022) 2.783 3.924 ( -0.000 -10.125 11.513) 15.332 4.005 ( -0.000 9.533 -0.672) 9.557 4.190 ( -0.000 0.147 0.446) 0.470 4.429 ( 0.000 -5.716 -0.319) 5.725 4.937 ( 0.000 -3.648 2.786) 4.590 5.631 ( 0.000 -1.245 -5.496) 5.635 18.664 ( -0.000 1.907 -0.568) 1.989 18.738 ( 0.000 -1.908 0.242) 1.924 35.816 ( -0.000 3.224 -0.101) 3.225 35.963 ( 0.000 1.141 -2.585) 2.826 36.177 ( -0.000 -3.345 7.901) 8.580 37.023 ( 0.000 -1.326 -3.817) 4.041 49.868 ( -0.000 6.511 9.232) 11.297 54.551 ( 0.000 -25.405 -63.360) 68.264 ======================= Grid point 112 (58/120) ======================= q-point: ( 0.24 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 0.706 11.966 7.299) 14.034 1.462 ( -6.688 15.330 4.570) 17.339 1.946 ( -1.457 -2.438 -0.955) 2.997 2.056 ( -0.580 -2.006 0.421) 2.130 2.444 ( 14.730 13.784 1.280) 20.214 3.021 ( -2.660 3.659 -3.927) 5.990 3.341 ( -5.927 2.265 -2.487) 6.814 3.435 ( -4.814 -4.929 -2.423) 7.303 3.454 ( -3.530 -1.829 2.102) 4.497 3.626 ( 2.135 -4.047 2.005) 4.996 3.746 ( -0.982 -4.656 5.472) 7.252 4.197 ( -0.417 10.310 -0.939) 10.361 4.258 ( 4.621 2.279 0.735) 5.204 4.385 ( 5.467 -5.629 -0.258) 7.851 4.850 ( -0.726 -4.666 2.578) 5.380 5.572 ( -5.631 1.181 -5.095) 7.686 18.698 ( 0.117 -0.059 0.067) 0.147 18.715 ( 0.982 -0.234 -0.323) 1.060 35.839 ( -2.214 1.816 0.050) 2.864 35.926 ( -2.836 -3.108 -1.469) 4.457 36.130 ( -0.763 0.154 7.042) 7.085 36.996 ( -0.413 -0.969 -3.730) 3.876 49.946 ( -5.502 7.921 12.326) 15.651 53.945 ( 8.810 -43.911 -36.966) 58.071 ======================= Grid point 113 (59/120) ======================= q-point: ( 0.24 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -1.004 7.936 3.527) 8.742 1.625 ( -4.113 11.753 5.429) 13.584 1.858 ( -2.726 -0.932 -1.357) 3.184 2.021 ( 0.530 -1.805 2.450) 3.089 2.830 ( 9.345 -0.683 -2.491) 9.695 3.046 ( -1.837 5.222 -5.619) 7.888 3.158 ( -6.259 -7.690 0.085) 9.916 3.275 ( -5.609 3.179 -3.028) 7.123 3.412 ( -2.535 2.706 3.964) 5.428 3.620 ( 2.428 -2.336 2.980) 4.498 3.693 ( 2.404 -3.274 0.487) 4.091 4.353 ( 0.784 5.370 -1.869) 5.740 4.375 ( 4.004 -2.694 -0.036) 4.826 4.433 ( 3.893 4.101 1.531) 5.858 4.734 ( -1.907 -5.012 2.452) 5.897 5.487 ( -8.490 4.618 -4.026) 10.470 18.672 ( 0.503 -2.015 0.206) 2.087 18.751 ( 0.320 1.416 -0.336) 1.490 35.760 ( -3.628 -3.949 0.200) 5.366 35.838 ( -2.804 1.458 -0.130) 3.163 36.139 ( -0.509 1.323 5.741) 5.913 36.974 ( -0.521 -0.318 -3.718) 3.768 49.979 ( -6.900 8.165 14.990) 18.412 53.357 ( 19.627 -43.607 -25.249) 54.076 ======================= Grid point 114 (60/120) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -2.456 2.456 1.705) 3.870 1.704 ( -7.028 7.028 3.748) 10.623 1.836 ( -2.456 2.456 1.398) 3.745 2.007 ( 1.412 -1.412 2.921) 3.538 2.864 ( 2.702 -2.702 -3.616) 5.261 3.010 ( 1.072 -1.072 1.160) 1.909 3.100 ( -0.987 0.987 -7.215) 7.349 3.252 ( -3.879 3.879 -3.397) 6.453 3.434 ( -2.172 2.172 4.498) 5.447 3.618 ( 1.655 -1.655 2.905) 3.731 3.690 ( 3.598 -3.598 -0.435) 5.107 4.373 ( 5.934 -5.934 0.304) 8.397 4.425 ( -5.138 5.138 -2.684) 7.746 4.582 ( -0.319 0.319 0.151) 0.475 4.599 ( 1.273 -1.273 4.442) 4.793 5.447 ( -7.864 7.864 -3.447) 11.644 18.656 ( 1.166 -1.166 0.222) 1.664 18.768 ( -0.555 0.555 -0.260) 0.827 35.677 ( 0.110 -0.110 0.303) 0.341 35.826 ( -2.076 2.076 0.042) 2.936 36.147 ( -0.965 0.965 5.463) 5.630 36.966 ( -0.260 0.260 -3.736) 3.754 49.992 ( -7.525 7.525 15.987) 19.205 53.119 ( 33.048 -33.048 -22.222) 51.751 ======================= Grid point 121 (61/120) ======================= q-point: (-0.33 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 0.000 -11.611 -10.200) 15.455 1.277 ( 0.000 -11.961 -10.386) 15.842 2.059 ( 0.000 3.139 -5.028) 5.927 2.159 ( 0.000 1.236 -2.142) 2.473 2.295 ( 0.000 -6.786 -22.454) 23.457 2.764 ( -0.000 0.284 8.423) 8.427 3.164 ( -0.000 -0.747 3.797) 3.870 3.414 ( 0.000 -5.529 3.859) 6.743 3.502 ( 0.000 -3.160 0.031) 3.160 3.590 ( -0.000 1.317 3.076) 3.346 3.749 ( 0.000 -6.508 4.215) 7.754 4.154 ( 0.000 -2.141 1.208) 2.459 4.517 ( -0.000 5.365 0.501) 5.388 4.523 ( -0.000 6.145 -4.433) 7.577 5.260 ( 0.000 2.949 -10.287) 10.701 5.436 ( -0.000 11.128 7.457) 13.396 18.611 ( 0.000 -1.198 0.369) 1.253 18.783 ( -0.000 1.313 -0.469) 1.394 35.735 ( 0.000 -3.674 0.497) 3.708 35.810 ( 0.000 -5.106 1.951) 5.466 36.629 ( 0.000 4.105 -8.785) 9.696 36.762 ( -0.000 1.059 9.908) 9.964 50.225 ( 0.000 -15.192 -15.710) 21.854 51.315 ( -0.000 -42.350 43.916) 61.009 ======================= Grid point 122 (62/120) ======================= q-point: (-0.33 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 2.292 -2.292 -14.141) 14.508 1.235 ( 10.627 -10.627 -11.086) 18.675 2.104 ( -2.547 2.547 -1.224) 3.804 2.140 ( 1.818 -1.818 -16.010) 16.216 2.255 ( 4.450 -4.450 -16.900) 18.034 2.758 ( -1.928 1.928 9.020) 9.423 3.194 ( -0.804 0.804 2.725) 2.953 3.254 ( 0.818 -0.818 4.290) 4.443 3.506 ( 4.932 -4.932 0.911) 7.034 3.629 ( 0.995 -0.995 3.687) 3.946 3.667 ( 2.537 -2.537 3.499) 5.011 4.133 ( 2.212 -2.212 1.624) 3.525 4.528 ( -5.167 5.167 -1.927) 7.556 4.624 ( -0.307 0.307 0.338) 0.550 5.288 ( -1.530 1.530 -10.537) 10.757 5.564 ( -9.337 9.337 6.468) 14.704 18.600 ( 0.470 -0.470 0.378) 0.764 18.799 ( -0.423 0.423 -0.356) 0.696 35.669 ( 0.641 -0.641 0.511) 1.040 35.769 ( 4.479 -4.479 1.618) 6.537 36.673 ( -3.080 3.080 -7.610) 8.768 36.773 ( -0.577 0.577 9.857) 9.890 50.049 ( 7.006 -7.006 -12.636) 16.058 50.827 ( 37.395 -37.395 29.026) 60.326 ======================= Grid point 125 (63/120) ======================= q-point: (-0.33 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 10.262 -2.456 -5.967) 12.122 1.740 ( -6.614 -2.480 2.536) 7.505 1.945 ( 7.830 3.643 -9.364) 12.738 2.201 ( -6.001 6.757 -0.110) 9.038 2.692 ( 3.562 -4.808 3.742) 7.057 2.708 ( 2.349 4.732 0.356) 5.295 3.167 ( 2.425 -6.242 0.197) 6.699 3.228 ( -2.434 -6.998 1.563) 7.572 3.541 ( 0.172 0.851 -3.360) 3.470 3.636 ( -2.274 2.611 3.104) 4.650 4.022 ( -7.015 -3.462 -8.407) 11.484 4.031 ( 7.393 -1.486 6.202) 9.764 4.381 ( 4.028 5.471 -0.200) 6.797 4.479 ( -5.415 5.513 0.474) 7.742 5.048 ( -4.693 -3.234 -8.084) 9.891 5.142 ( 2.755 -5.733 8.941) 10.973 18.696 ( 1.926 0.632 0.499) 2.087 18.725 ( -1.965 0.257 -0.282) 2.002 35.780 ( 3.194 -3.305 0.293) 4.605 35.839 ( -3.124 -3.366 0.131) 4.595 36.491 ( -0.215 -1.154 -10.876) 10.939 36.704 ( -0.718 -0.887 9.814) 9.881 50.950 ( 13.820 4.641 -39.908) 42.487 52.137 ( -12.068 8.942 53.991) 56.041 ======================= Grid point 126 (64/120) ======================= q-point: ( 0.67 -0.10 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -3.403 0.277 1.712) 3.820 1.633 ( 4.844 -1.998 -0.547) 5.269 2.140 ( 6.254 0.985 -12.951) 14.415 2.194 ( -6.578 5.688 3.168) 9.255 2.659 ( 0.839 -3.257 0.672) 3.430 2.752 ( -0.797 0.566 9.413) 9.463 3.063 ( -1.491 -4.287 0.180) 4.542 3.098 ( 2.935 -5.286 -0.101) 6.047 3.596 ( 1.546 1.463 -4.761) 5.215 3.652 ( -1.809 2.641 3.832) 4.993 3.876 ( -3.927 -0.354 -6.924) 7.968 4.113 ( 5.775 -3.464 7.194) 9.854 4.487 ( -4.997 5.422 0.195) 7.376 4.558 ( 3.591 3.918 -0.826) 5.378 4.896 ( -3.537 -3.281 -6.851) 8.379 5.110 ( 5.094 -5.820 6.562) 10.143 18.697 ( -1.457 0.599 -0.560) 1.672 18.735 ( 1.209 -0.041 0.546) 1.327 35.717 ( -2.131 -2.262 -0.478) 3.144 35.775 ( 3.010 -3.273 0.176) 4.450 36.480 ( 0.697 -0.807 -10.712) 10.765 36.681 ( 0.020 -0.709 9.878) 9.904 51.209 ( 6.097 1.487 -49.131) 49.530 52.027 ( -16.274 11.394 51.205) 54.923 ======================= Grid point 130 (65/120) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -0.000 16.406 0.000) 16.406 0.845 ( -0.000 20.728 0.000) 20.728 1.293 ( -0.000 31.323 0.000) 31.323 2.032 ( 0.000 -1.520 -0.000) 1.520 2.094 ( -0.000 0.881 0.000) 0.881 2.979 ( -0.000 1.247 0.000) 1.247 3.374 ( -0.000 2.805 0.000) 2.805 3.414 ( -0.000 0.549 0.000) 0.549 3.669 ( 0.000 -2.934 -0.000) 2.934 3.774 ( 0.000 -1.404 -0.000) 1.404 3.858 ( -0.000 6.602 0.000) 6.602 3.882 ( 0.000 -7.237 -0.000) 7.237 4.187 ( -0.000 0.165 0.000) 0.165 4.535 ( 0.000 -4.995 -0.000) 4.995 4.965 ( 0.000 -2.169 -0.000) 2.169 5.716 ( 0.000 -1.668 -0.000) 1.668 18.640 ( -0.000 1.366 0.000) 1.366 18.767 ( 0.000 -1.449 -0.000) 1.449 35.751 ( -0.000 3.502 0.000) 3.502 35.981 ( -0.000 1.325 0.000) 1.325 36.138 ( 0.000 -2.814 -0.000) 2.814 37.086 ( 0.000 -1.251 -0.000) 1.251 49.699 ( -0.000 3.017 0.000) 3.017 56.045 ( 0.000 -35.020 -0.000) 35.020 ======================= Grid point 131 (66/120) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 4.091 14.035 -0.000) 14.619 1.072 ( -9.833 19.969 0.000) 22.258 1.994 ( -0.560 -2.067 0.000) 2.142 2.070 ( 19.671 22.650 -0.000) 30.000 2.077 ( -2.296 -0.670 0.000) 2.391 3.002 ( -1.343 2.285 0.000) 2.650 3.320 ( -9.540 3.559 0.000) 10.182 3.407 ( -1.664 0.052 0.000) 1.665 3.636 ( 2.523 -3.260 -0.000) 4.123 3.666 ( -6.661 -9.301 0.000) 11.440 3.747 ( 0.909 -1.932 -0.000) 2.135 4.012 ( 0.296 9.224 0.000) 9.228 4.234 ( 4.304 0.542 -0.000) 4.337 4.499 ( 5.893 -5.857 -0.000) 8.308 4.904 ( -0.724 -3.500 0.000) 3.574 5.626 ( -6.091 -1.065 0.000) 6.183 18.673 ( 0.382 1.655 -0.000) 1.699 18.751 ( 1.287 -2.077 -0.000) 2.443 35.789 ( -2.587 3.333 0.000) 4.219 36.014 ( 0.303 1.664 -0.000) 1.691 36.039 ( -3.347 -4.379 0.000) 5.512 37.056 ( -0.494 -1.313 0.000) 1.403 49.702 ( -6.643 5.252 0.000) 8.469 55.278 ( 1.537 -45.240 -0.000) 45.266 ======================= Grid point 132 (67/120) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -4.444 16.450 0.000) 17.039 1.294 ( 3.664 10.168 -0.000) 10.808 1.917 ( -2.725 -2.944 0.000) 4.012 2.011 ( -2.181 -0.589 0.000) 2.259 2.766 ( 17.493 10.673 -0.000) 20.492 3.010 ( -2.960 3.481 0.000) 4.569 3.214 ( -9.256 5.408 0.000) 10.720 3.329 ( -8.241 -9.347 0.000) 12.462 3.357 ( -2.049 -1.213 0.000) 2.381 3.625 ( 1.512 -2.140 -0.000) 2.620 3.747 ( 3.409 -2.583 -0.000) 4.277 4.197 ( -0.370 9.528 0.000) 9.535 4.353 ( 5.520 1.899 -0.000) 5.837 4.503 ( 6.171 -6.215 -0.000) 8.758 4.804 ( -1.678 -4.610 0.000) 4.905 5.471 ( -9.647 1.248 0.000) 9.728 18.700 ( 0.181 -0.375 -0.000) 0.416 18.739 ( 0.950 -0.479 -0.000) 1.064 35.787 ( -3.031 2.092 0.000) 3.682 35.862 ( -5.219 -4.642 0.000) 6.984 36.050 ( 0.131 1.534 0.000) 1.540 37.023 ( -0.594 -0.880 0.000) 1.062 49.679 ( -7.699 6.970 0.000) 10.386 54.497 ( 8.164 -44.001 -0.000) 44.752 ======================= Grid point 133 (68/120) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -4.274 10.561 0.000) 11.393 1.479 ( 0.419 4.653 0.000) 4.672 1.823 ( -2.485 -0.486 0.000) 2.532 1.978 ( -0.895 -0.020 0.000) 0.895 2.919 ( -1.875 -0.031 0.000) 1.876 3.064 ( -3.026 -4.894 0.000) 5.754 3.115 ( -2.580 4.369 0.000) 5.074 3.283 ( 3.528 5.287 -0.000) 6.356 3.305 ( -0.889 -0.822 0.000) 1.211 3.615 ( 0.992 -1.281 -0.000) 1.621 3.763 ( 3.966 -3.373 -0.000) 5.206 4.325 ( -3.185 6.937 0.000) 7.633 4.488 ( 6.581 -5.231 -0.000) 8.407 4.512 ( 4.675 1.750 -0.000) 4.991 4.669 ( -2.407 -5.365 0.000) 5.880 5.344 ( -9.810 5.786 0.000) 11.390 18.679 ( 0.409 -1.423 -0.000) 1.481 18.760 ( 0.229 0.615 -0.000) 0.656 35.698 ( -2.425 -2.430 0.000) 3.433 35.781 ( -3.063 2.468 0.000) 3.934 36.073 ( -0.395 1.036 0.000) 1.109 37.004 ( -0.318 -0.233 0.000) 0.394 49.674 ( -7.573 7.607 0.000) 10.734 54.013 ( 20.414 -34.067 -0.000) 39.715 ======================= Grid point 139 (69/120) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 0.000 -7.988 -5.488) 9.692 1.662 ( 0.000 -9.831 -7.351) 12.275 2.006 ( -0.000 6.548 -0.590) 6.574 2.091 ( -0.000 6.901 2.289) 7.270 2.623 ( -0.000 -1.784 6.389) 6.633 2.791 ( 0.000 -1.136 -17.408) 17.445 3.159 ( 0.000 -5.302 1.995) 5.665 3.426 ( -0.000 -2.095 2.143) 2.997 3.514 ( -0.000 0.138 2.502) 2.505 3.544 ( 0.000 -2.107 0.744) 2.234 3.778 ( -0.000 -7.439 6.377) 9.798 4.178 ( 0.000 -2.322 0.338) 2.346 4.393 ( -0.000 6.027 0.757) 6.074 4.501 ( -0.000 7.196 -5.343) 8.963 5.085 ( -0.000 6.187 10.091) 11.837 5.403 ( 0.000 4.289 -10.846) 11.663 18.634 ( 0.000 -1.856 0.352) 1.889 18.763 ( -0.000 1.843 -0.506) 1.911 35.801 ( 0.000 -4.099 0.320) 4.111 35.856 ( 0.000 -3.151 1.384) 3.442 36.533 ( -0.000 1.078 10.761) 10.814 36.748 ( 0.000 1.831 -8.575) 8.768 51.016 ( -0.000 -9.699 33.202) 34.590 51.047 ( 0.000 -27.818 -26.374) 38.333 ======================= Grid point 140 (70/120) ======================= q-point: (-0.45 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -2.576 -6.147 -10.692) 12.600 1.616 ( 8.659 -9.211 -7.750) 14.828 2.048 ( -4.474 5.128 -0.354) 6.814 2.280 ( 6.809 2.657 -2.053) 7.592 2.536 ( -4.802 -1.911 8.603) 10.036 2.776 ( 0.778 -1.158 -20.966) 21.013 3.107 ( 0.835 -0.120 2.844) 2.966 3.254 ( -5.121 -4.653 2.517) 7.363 3.545 ( 1.543 0.244 1.683) 2.296 3.569 ( 5.288 -2.836 3.206) 6.803 3.666 ( 0.955 -5.247 4.849) 7.208 4.154 ( 2.567 -3.124 1.316) 4.253 4.468 ( -3.298 5.010 -1.509) 6.185 4.598 ( 0.812 2.002 -0.546) 2.228 5.210 ( -6.513 11.280 8.387) 15.492 5.457 ( -2.257 3.702 -10.987) 11.811 18.609 ( 0.523 -1.193 0.331) 1.344 18.792 ( -0.206 1.135 -0.416) 1.227 35.694 ( -1.597 -2.973 0.601) 3.427 35.820 ( 2.932 -3.777 1.336) 4.964 36.549 ( -0.557 1.020 10.670) 10.734 36.775 ( -1.415 2.264 -7.711) 8.160 50.644 ( 10.144 -22.543 -19.575) 31.532 50.830 ( 11.588 -18.380 25.826) 33.750 ======================= Grid point 145 (71/120) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -5.359 5.359 7.538) 10.689 1.800 ( 4.647 -4.647 -3.100) 7.266 1.889 ( -6.021 6.021 12.578) 15.189 2.407 ( -3.387 3.387 10.922) 11.926 2.512 ( 3.323 -3.323 -12.349) 13.213 2.741 ( -4.270 4.270 -1.107) 6.139 3.071 ( 2.302 -2.302 -0.009) 3.256 3.173 ( 3.553 -3.553 -2.002) 5.409 3.553 ( -0.041 0.041 3.655) 3.655 3.698 ( 0.026 -0.026 -3.650) 3.650 3.934 ( -3.104 3.104 -5.738) 7.225 4.058 ( 5.327 -5.327 8.909) 11.668 4.398 ( -4.442 4.442 -0.206) 6.285 4.612 ( -0.181 0.181 -0.889) 0.926 5.035 ( 2.957 -2.957 -8.177) 9.184 5.064 ( 4.212 -4.212 7.239) 9.375 18.683 ( -1.295 1.295 -0.599) 1.927 18.749 ( 0.903 -0.903 0.152) 1.286 35.706 ( -0.064 0.064 -0.449) 0.458 35.836 ( 3.214 -3.214 -0.219) 4.550 36.481 ( 0.959 -0.959 10.912) 10.996 36.703 ( 0.982 -0.982 -9.831) 9.929 50.846 ( -10.699 10.699 40.264) 43.014 52.346 ( -1.524 1.524 -60.088) 60.127 ======================= Grid point 158 (72/120) ======================= q-point: ( 0.42 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -0.000 4.797 6.761) 8.290 1.833 ( -0.000 9.871 1.740) 10.023 1.924 ( -0.000 1.502 -0.106) 1.506 1.932 ( 0.000 -5.889 -4.007) 7.123 2.529 ( -0.000 4.309 3.086) 5.300 3.012 ( 0.000 3.702 -8.514) 9.284 3.281 ( 0.000 -8.041 -0.882) 8.089 3.410 ( -0.000 1.995 -0.837) 2.164 3.506 ( 0.000 -2.020 0.839) 2.187 3.566 ( 0.000 -2.431 0.937) 2.605 3.779 ( -0.000 -7.461 7.692) 10.716 4.234 ( 0.000 -3.534 -0.362) 3.552 4.275 ( -0.000 4.408 0.832) 4.486 4.412 ( -0.000 12.095 -3.218) 12.516 4.870 ( -0.000 -2.839 7.459) 7.981 5.525 ( 0.000 3.523 -9.025) 9.688 18.665 ( 0.000 -2.130 0.375) 2.162 18.734 ( -0.000 2.175 -0.484) 2.228 35.874 ( 0.000 -0.883 0.670) 1.108 35.875 ( 0.000 -3.688 -0.328) 3.702 36.311 ( -0.000 0.647 9.716) 9.738 36.885 ( 0.000 0.038 -6.739) 6.739 50.478 ( -0.000 5.172 22.946) 23.522 52.301 ( 0.000 -37.965 -36.396) 52.593 ======================= Grid point 159 (73/120) ======================= q-point: (-0.58 -0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -3.392 -3.518 -3.857) 6.226 1.863 ( 4.915 -4.727 -2.679) 7.327 1.923 ( -4.459 6.733 0.297) 8.081 2.067 ( 1.254 7.730 6.752) 10.340 2.584 ( 3.836 -4.229 -1.331) 5.863 3.047 ( -3.088 2.934 -9.346) 10.271 3.127 ( -1.778 -5.450 1.017) 5.823 3.324 ( -5.011 -2.033 -2.174) 5.828 3.497 ( 1.834 -0.156 1.355) 2.285 3.571 ( 3.397 -1.456 1.886) 4.149 3.664 ( 0.376 -5.036 5.083) 7.165 4.201 ( 3.052 -3.703 0.472) 4.822 4.389 ( 1.008 5.047 -0.266) 5.153 4.578 ( -0.743 4.813 -2.593) 5.518 4.861 ( -3.432 5.602 8.549) 10.782 5.569 ( -3.552 4.943 -8.610) 10.544 18.631 ( 0.427 -1.767 0.319) 1.846 18.773 ( -0.031 1.695 -0.405) 1.743 35.752 ( -2.973 -4.197 0.473) 5.165 35.856 ( 1.086 -2.161 0.719) 2.523 36.326 ( -0.458 1.230 9.342) 9.434 36.887 ( -0.671 0.811 -6.305) 6.393 50.519 ( 0.360 -0.219 21.202) 21.206 51.680 ( 13.215 -38.329 -25.740) 48.024 ======================= Grid point 160 (74/120) ======================= q-point: (-0.58 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.894 -0.894 -7.181) 7.291 1.870 ( 6.160 -6.160 -3.150) 9.264 1.948 ( -5.576 5.576 0.587) 7.908 2.175 ( -5.251 5.251 10.963) 13.241 2.550 ( 6.549 -6.549 -5.255) 10.649 3.039 ( 0.086 -0.086 3.817) 3.819 3.042 ( -2.845 2.845 -8.528) 9.430 3.260 ( -0.606 0.606 -6.642) 6.697 3.531 ( 1.299 -1.299 2.148) 2.826 3.593 ( 2.398 -2.398 1.930) 3.902 3.609 ( 2.548 -2.548 4.063) 5.431 4.195 ( 4.099 -4.099 0.998) 5.883 4.456 ( -1.975 1.975 -2.066) 3.475 4.599 ( -0.410 0.410 0.190) 0.610 4.898 ( -8.413 8.413 7.811) 14.233 5.582 ( -5.151 5.151 -8.350) 11.081 18.618 ( 1.052 -1.052 0.316) 1.521 18.790 ( -0.775 0.775 -0.335) 1.146 35.672 ( 0.561 -0.561 0.509) 0.943 35.844 ( 1.745 -1.745 0.814) 2.598 36.334 ( -0.959 0.959 9.210) 9.309 36.889 ( -1.055 1.055 -6.141) 6.320 50.516 ( 1.956 -1.956 20.255) 20.443 51.429 ( 27.951 -27.951 -22.651) 45.559 ======================= Grid point 167 (75/120) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 -0.000 -16.433) 16.433 0.672 ( 0.000 -0.000 -16.433) 16.433 1.447 ( 0.000 -0.000 -35.312) 35.312 2.108 ( 0.000 -0.000 -2.096) 2.096 2.108 ( 0.000 -0.000 -2.096) 2.096 2.915 ( -0.000 0.000 3.899) 3.899 3.267 ( -0.000 0.000 2.357) 2.357 3.267 ( -0.000 0.000 2.357) 2.357 3.398 ( -0.000 0.000 0.527) 0.527 3.676 ( -0.000 0.000 2.499) 2.499 3.676 ( -0.000 0.000 2.499) 2.499 4.117 ( -0.000 0.000 1.267) 1.267 4.636 ( -0.000 0.000 0.239) 0.239 4.636 ( -0.000 0.000 0.239) 0.239 5.135 ( 0.000 -0.000 -7.262) 7.262 5.913 ( -0.000 0.000 5.499) 5.499 18.603 ( -0.000 0.000 0.433) 0.433 18.802 ( 0.000 -0.000 -0.284) 0.284 35.664 ( -0.000 0.000 0.391) 0.391 35.664 ( -0.000 0.000 0.391) 0.391 36.642 ( 0.000 -0.000 -4.395) 4.395 36.959 ( -0.000 0.000 7.483) 7.483 49.774 ( 0.000 -0.000 -6.043) 6.043 49.774 ( 0.000 -0.000 -6.043) 6.043 ======================= Grid point 170 (76/120) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 7.068 7.068 -6.705) 12.037 1.607 ( 5.931 5.931 -14.908) 17.105 1.860 ( -4.046 -4.046 2.852) 6.393 2.199 ( 1.290 1.290 -9.637) 9.808 2.730 ( -2.318 -2.318 9.617) 10.160 2.782 ( 11.528 11.528 2.441) 16.484 3.065 ( -2.605 -2.605 -0.579) 3.730 3.227 ( -5.021 -5.021 3.217) 7.795 3.477 ( -1.482 -1.482 -3.949) 4.471 3.758 ( 0.261 0.261 2.040) 2.073 3.882 ( -3.944 -3.944 -8.228) 9.940 4.029 ( 3.771 3.771 3.689) 6.484 4.398 ( 3.872 3.872 -0.214) 5.480 4.631 ( 0.224 0.224 0.988) 1.038 4.938 ( -3.403 -3.403 -5.335) 7.185 5.186 ( -4.387 -4.387 6.854) 9.245 18.693 ( 1.162 1.162 0.421) 1.696 18.750 ( -0.921 -0.921 0.282) 1.332 35.713 ( 0.038 0.038 0.291) 0.296 35.841 ( -3.795 -3.795 0.335) 5.377 36.271 ( -0.716 -0.716 -9.985) 10.037 36.876 ( -0.935 -0.935 7.357) 7.474 50.141 ( 4.553 4.553 -30.148) 30.828 53.567 ( -3.078 -3.078 60.717) 60.873 ======================= Grid point 171 (77/120) ======================= q-point: (-0.14 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 3.500 3.500 -4.504) 6.692 1.737 ( -1.937 -1.937 3.243) 4.245 1.781 ( 2.713 2.713 -14.360) 14.864 2.229 ( 0.349 0.349 -12.092) 12.102 2.654 ( -1.416 -1.416 10.775) 10.960 2.988 ( -1.143 -1.143 -0.295) 1.644 3.022 ( 1.553 1.553 9.666) 9.912 3.061 ( -2.444 -2.444 1.956) 3.971 3.497 ( 1.582 1.582 -5.160) 5.624 3.765 ( -0.157 -0.157 -3.269) 3.276 3.793 ( -0.756 -0.756 0.240) 1.095 4.130 ( 1.400 1.400 4.749) 5.145 4.546 ( 3.370 3.370 -0.833) 4.838 4.640 ( 0.257 0.257 0.832) 0.908 4.802 ( -3.279 -3.279 -4.638) 6.558 5.062 ( -1.886 -1.886 4.020) 4.824 18.706 ( -0.376 -0.376 -0.479) 0.716 18.740 ( 0.357 0.357 0.805) 0.950 35.706 ( -2.328 -2.328 -0.404) 3.317 35.710 ( -0.096 -0.096 0.249) 0.284 36.263 ( 0.023 0.023 -9.288) 9.288 36.849 ( -0.380 -0.380 7.463) 7.482 50.272 ( 1.955 1.955 -37.105) 37.208 53.407 ( -3.189 -3.189 51.555) 51.752 ======================= Grid point 176 (78/120) ======================= q-point: ( 0.29 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -0.000 12.196 8.796) 15.038 1.554 ( -0.000 14.617 2.276) 14.793 1.958 ( 0.000 -1.483 -0.709) 1.644 2.063 ( 0.000 -2.820 -1.047) 3.008 2.281 ( -0.000 15.804 3.000) 16.086 3.048 ( 0.000 3.903 -3.389) 5.169 3.403 ( 0.000 2.117 -2.596) 3.350 3.462 ( 0.000 -6.408 -2.905) 7.036 3.505 ( -0.000 0.404 1.557) 1.608 3.610 ( 0.000 -4.338 0.959) 4.443 3.763 ( -0.000 -6.686 7.293) 9.893 4.203 ( -0.000 1.631 0.571) 1.728 4.207 ( -0.000 11.657 -0.377) 11.663 4.325 ( 0.000 -5.069 -0.282) 5.077 4.857 ( 0.000 -4.631 2.613) 5.317 5.627 ( 0.000 0.902 -5.387) 5.461 18.699 ( 0.000 -2.139 0.255) 2.155 18.702 ( -0.000 2.131 -0.435) 2.175 35.862 ( -0.000 1.387 0.113) 1.392 35.953 ( 0.000 -2.316 -1.828) 2.951 36.139 ( -0.000 -0.482 7.283) 7.299 37.000 ( 0.000 -1.002 -3.694) 3.828 50.003 ( -0.000 7.567 11.211) 13.525 53.853 ( 0.000 -45.473 -37.758) 59.106 ======================= Grid point 177 (79/120) ======================= q-point: ( 0.29 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.015 8.781 6.131) 10.710 1.731 ( -6.172 12.908 2.188) 14.474 1.907 ( -2.258 -1.419 -1.327) 2.979 2.007 ( 0.958 -3.114 -0.138) 3.261 2.617 ( 10.788 4.331 -0.701) 11.646 3.100 ( -2.651 4.205 -3.910) 6.324 3.273 ( -4.757 -9.024 -1.280) 10.281 3.369 ( -4.791 0.230 -1.463) 5.015 3.475 ( -3.093 1.781 0.803) 3.659 3.560 ( 3.380 -2.742 2.792) 5.171 3.669 ( 0.472 -3.767 2.603) 4.603 4.270 ( 3.693 -2.638 -0.022) 4.539 4.312 ( 4.243 1.520 -0.014) 4.507 4.426 ( -1.201 11.665 0.354) 11.732 4.761 ( -0.946 -4.472 2.602) 5.260 5.618 ( -5.023 3.672 -4.805) 7.861 18.663 ( 0.422 -2.124 0.217) 2.176 18.745 ( 0.238 1.918 -0.325) 1.960 35.827 ( -3.115 -3.702 0.176) 4.841 35.877 ( -1.205 -1.185 -0.256) 1.710 36.147 ( -0.342 1.386 5.995) 6.162 36.983 ( -0.368 -0.362 -3.554) 3.591 50.095 ( -4.812 7.495 12.271) 15.163 53.039 ( 12.770 -50.273 -23.876) 57.101 ======================= Grid point 178 (80/120) ======================= q-point: ( 0.29 -0.15 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -1.657 2.460 1.388) 3.275 1.830 ( -5.982 8.584 0.403) 10.470 1.884 ( -2.379 4.422 3.019) 5.859 1.977 ( 1.504 -2.794 1.108) 3.361 2.762 ( 7.443 -5.913 -2.866) 9.928 3.028 ( -2.753 -5.228 1.865) 6.196 3.132 ( -2.270 3.153 -6.601) 7.659 3.316 ( -2.814 1.886 -1.661) 3.772 3.482 ( -2.542 3.823 1.163) 4.736 3.581 ( 2.554 -1.873 2.659) 4.135 3.628 ( 2.495 -3.503 0.550) 4.336 4.269 ( 4.907 -5.156 0.370) 7.128 4.447 ( 2.967 3.148 -1.353) 4.533 4.570 ( -2.597 6.657 0.517) 7.164 4.659 ( -3.528 -1.133 3.889) 5.371 5.593 ( -7.214 6.356 -4.206) 10.494 18.637 ( 0.787 -1.595 0.206) 1.791 18.776 ( -0.276 1.213 -0.233) 1.266 35.695 ( -1.958 -2.661 0.297) 3.317 35.852 ( -0.604 -0.113 0.189) 0.643 36.164 ( -0.762 1.302 5.500) 5.703 36.974 ( -0.492 0.240 -3.501) 3.543 50.124 ( -6.208 6.919 12.821) 15.837 52.529 ( 28.150 -42.637 -18.234) 54.247 ======================= Grid point 185 (81/120) ======================= q-point: (-0.27 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.000 -7.714 -13.631) 15.662 1.074 ( 0.000 -8.602 -13.369) 15.897 2.105 ( 0.000 1.729 -13.536) 13.646 2.162 ( 0.000 -0.513 -2.646) 2.696 2.193 ( 0.000 -3.802 -19.950) 20.309 2.779 ( -0.000 0.998 8.736) 8.793 3.180 ( -0.000 2.050 3.568) 4.115 3.286 ( 0.000 -6.837 4.122) 7.983 3.432 ( 0.000 -3.922 0.658) 3.977 3.611 ( -0.000 0.809 3.205) 3.305 3.653 ( -0.000 -3.562 3.528) 5.014 4.110 ( 0.000 -2.086 1.588) 2.622 4.600 ( -0.000 3.174 0.328) 3.191 4.605 ( -0.000 2.730 -0.869) 2.865 5.303 ( 0.000 1.534 -10.777) 10.886 5.662 ( -0.000 10.879 6.994) 12.933 18.596 ( -0.000 -0.384 0.413) 0.563 18.802 ( -0.000 0.676 -0.441) 0.808 35.677 ( 0.000 -2.243 0.526) 2.304 35.708 ( 0.000 -4.938 1.328) 5.114 36.705 ( 0.000 3.443 -6.723) 7.554 36.778 ( -0.000 0.630 9.951) 9.971 49.995 ( 0.000 -8.597 -9.885) 13.100 50.411 ( 0.000 -45.868 13.836) 47.910 ======================= Grid point 189 (82/120) ======================= q-point: (-0.27 -0.16 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 7.453 1.298 -5.792) 9.527 1.699 ( -5.717 -1.964 3.891) 7.190 2.011 ( 6.806 3.357 -12.829) 14.906 2.328 ( -7.118 6.504 1.113) 9.706 2.582 ( 5.848 -6.347 -0.167) 8.632 2.778 ( -0.295 2.138 7.608) 7.908 3.058 ( 0.867 -4.812 -0.351) 4.902 3.111 ( -3.071 -5.166 1.092) 6.108 3.567 ( 1.345 1.741 -4.683) 5.174 3.684 ( -1.387 2.127 3.945) 4.692 3.960 ( -4.913 -3.011 -7.996) 9.857 4.011 ( 4.851 -0.498 6.455) 8.090 4.480 ( 4.266 4.937 -0.454) 6.541 4.574 ( -3.815 4.205 0.835) 5.738 4.978 ( -4.704 -4.016 -6.516) 8.984 5.034 ( 2.502 -5.231 6.835) 8.963 18.708 ( 1.290 0.626 0.423) 1.495 18.726 ( -1.297 -0.101 -0.174) 1.312 35.726 ( 1.990 -2.196 0.383) 2.988 35.771 ( -3.361 -3.540 -0.224) 4.887 36.473 ( 0.030 -0.716 -10.829) 10.853 36.687 ( -0.653 -0.807 9.879) 9.933 51.050 ( 10.201 5.555 -46.161) 47.600 52.273 ( -8.992 4.786 57.052) 57.955 ======================= Grid point 190 (83/120) ======================= q-point: ( 0.73 -0.16 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 1.777 -1.777 -4.295) 4.977 1.623 ( -1.431 1.431 4.386) 4.830 2.125 ( 2.102 -2.102 -14.948) 15.241 2.309 ( -6.226 6.226 5.833) 10.562 2.577 ( 4.925 -4.925 -5.663) 8.977 2.776 ( -1.501 1.501 13.577) 13.742 3.014 ( 0.811 -0.811 0.813) 1.406 3.017 ( 2.939 -2.939 -0.595) 4.198 3.613 ( -0.136 0.136 -5.069) 5.073 3.694 ( -1.622 1.622 4.339) 4.908 3.881 ( -0.938 0.938 -6.853) 6.981 4.053 ( 2.676 -2.676 6.884) 7.856 4.579 ( -4.039 4.039 0.746) 5.761 4.601 ( -0.151 0.151 -0.942) 0.966 4.863 ( -0.246 0.246 -5.620) 5.631 5.009 ( 4.336 -4.336 5.075) 7.960 18.708 ( -0.548 0.548 -0.654) 1.014 18.731 ( 0.328 -0.328 0.708) 0.847 35.694 ( 0.070 -0.070 -0.510) 0.520 35.723 ( 2.045 -2.045 0.348) 2.913 36.468 ( 0.435 -0.435 -10.691) 10.708 36.673 ( 0.145 -0.145 9.932) 9.934 51.207 ( 1.720 -1.720 -51.532) 51.589 52.213 ( -7.697 7.697 55.666) 56.721 ======================= Grid point 194 (84/120) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -0.000 15.203 0.000) 15.203 1.214 ( -0.000 18.159 0.000) 18.159 1.837 ( -0.000 25.767 0.000) 25.767 2.000 ( 0.000 -1.864 -0.000) 1.864 2.099 ( 0.000 -0.451 -0.000) 0.451 3.016 ( -0.000 2.698 0.000) 2.698 3.427 ( -0.000 0.788 0.000) 0.788 3.431 ( -0.000 2.932 0.000) 2.932 3.604 ( 0.000 -3.894 -0.000) 3.894 3.733 ( 0.000 -8.536 -0.000) 8.536 3.741 ( 0.000 -2.124 -0.000) 2.124 4.009 ( -0.000 9.357 0.000) 9.357 4.186 ( 0.000 -0.060 -0.000) 0.060 4.432 ( 0.000 -5.694 -0.000) 5.694 4.910 ( 0.000 -3.533 -0.000) 3.533 5.687 ( 0.000 -1.124 -0.000) 1.124 18.670 ( -0.000 1.818 0.000) 1.818 18.735 ( 0.000 -1.926 -0.000) 1.926 35.817 ( -0.000 3.141 0.000) 3.141 36.011 ( -0.000 1.782 0.000) 1.782 36.073 ( 0.000 -3.995 -0.000) 3.995 37.061 ( 0.000 -1.378 -0.000) 1.378 49.776 ( -0.000 5.159 0.000) 5.159 55.251 ( 0.000 -48.204 -0.000) 48.204 ======================= Grid point 195 (85/120) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 2.193 12.517 -0.000) 12.708 1.421 ( -8.657 16.830 0.000) 18.926 1.954 ( -1.189 -2.093 0.000) 2.408 2.054 ( -1.950 -1.790 0.000) 2.647 2.432 ( 16.005 15.100 -0.000) 22.004 3.061 ( -2.070 3.862 0.000) 4.382 3.391 ( -8.265 3.905 0.000) 9.141 3.402 ( -2.680 -0.710 0.000) 2.773 3.483 ( -7.153 -10.003 0.000) 12.297 3.574 ( 3.549 -3.099 -0.000) 4.712 3.704 ( 1.120 -2.636 -0.000) 2.865 4.204 ( -0.310 10.908 0.000) 10.912 4.250 ( 4.858 1.363 -0.000) 5.046 4.387 ( 5.482 -5.697 -0.000) 7.906 4.827 ( -0.717 -4.539 0.000) 4.596 5.623 ( -5.933 0.973 0.000) 6.012 18.697 ( 0.128 -0.660 -0.000) 0.673 18.719 ( 1.041 0.244 -0.000) 1.069 35.839 ( -2.160 1.609 0.000) 2.694 35.951 ( -3.755 -4.764 0.000) 6.066 36.048 ( 0.058 1.897 0.000) 1.898 37.033 ( -0.375 -1.036 0.000) 1.102 49.823 ( -6.612 7.395 0.000) 9.920 54.333 ( 7.791 -53.628 -0.000) 54.191 ======================= Grid point 196 (86/120) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 0.840 7.717 -0.000) 7.763 1.576 ( -6.349 13.960 0.000) 15.336 1.875 ( -2.789 -1.265 0.000) 3.062 1.995 ( -0.887 -1.161 0.000) 1.461 2.854 ( 10.051 -0.394 -0.000) 10.059 3.104 ( -0.478 4.552 0.000) 4.577 3.160 ( -6.787 -6.925 0.000) 9.697 3.331 ( -1.924 -1.425 0.000) 2.394 3.344 ( -7.123 7.555 0.000) 10.383 3.586 ( 2.289 -1.883 -0.000) 2.964 3.690 ( 3.338 -3.364 -0.000) 4.739 4.367 ( 6.081 -4.018 -0.000) 7.288 4.380 ( -2.484 9.644 0.000) 9.959 4.413 ( 5.563 0.515 -0.000) 5.587 4.712 ( -1.918 -4.950 0.000) 5.308 5.527 ( -8.998 4.580 0.000) 10.096 18.670 ( 0.499 -2.013 -0.000) 2.074 18.754 ( 0.334 1.318 -0.000) 1.360 35.758 ( -3.663 -4.022 0.000) 5.440 35.840 ( -2.879 1.210 0.000) 3.123 36.079 ( -0.328 1.561 0.000) 1.595 37.011 ( -0.426 -0.401 0.000) 0.585 49.831 ( -8.502 8.782 0.000) 12.223 53.616 ( 20.444 -48.169 -0.000) 52.327 ======================= Grid point 197 (87/120) ======================= q-point: ( 0.17 -0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -2.430 2.430 0.000) 3.436 1.660 ( -8.809 8.809 0.000) 12.458 1.837 ( -1.717 1.717 0.000) 2.429 1.975 ( 0.305 -0.305 -0.000) 0.431 2.899 ( 3.026 -3.026 -0.000) 4.279 2.998 ( 1.619 -1.619 -0.000) 2.289 3.184 ( -2.480 2.480 0.000) 3.507 3.296 ( -0.012 0.012 0.000) 0.017 3.374 ( -5.220 5.220 0.000) 7.382 3.589 ( 1.492 -1.492 -0.000) 2.111 3.692 ( 4.003 -4.003 -0.000) 5.661 4.369 ( 6.048 -6.048 -0.000) 8.553 4.451 ( -6.192 6.192 0.000) 8.757 4.554 ( 2.861 -2.861 -0.000) 4.045 4.580 ( -0.365 0.365 0.000) 0.516 5.481 ( -8.226 8.226 0.000) 11.633 18.654 ( 1.159 -1.159 -0.000) 1.639 18.771 ( -0.517 0.517 0.000) 0.731 35.674 ( 0.114 -0.114 -0.000) 0.161 35.825 ( -2.002 2.002 0.000) 2.831 36.092 ( -0.955 0.955 0.000) 1.350 37.003 ( -0.156 0.156 0.000) 0.220 49.834 ( -8.953 8.953 0.000) 12.662 53.345 ( 35.437 -35.437 -0.000) 50.116 ======================= Grid point 204 (88/120) ======================= q-point: (-0.40 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 -7.916 -9.318) 12.226 1.478 ( 0.000 -9.221 -9.823) 13.473 2.114 ( -0.000 4.728 -1.884) 5.090 2.190 ( -0.000 3.204 -0.191) 3.210 2.584 ( -0.000 -1.698 8.809) 8.971 2.768 ( 0.000 -1.181 -23.265) 23.295 3.097 ( -0.000 -1.091 2.858) 3.059 3.334 ( 0.000 -6.752 4.029) 7.863 3.487 ( 0.000 -3.804 1.574) 4.117 3.530 ( -0.000 1.010 2.807) 2.983 3.657 ( -0.000 -5.307 4.803) 7.157 4.129 ( 0.000 -2.872 1.235) 3.126 4.507 ( -0.000 5.602 0.522) 5.627 4.584 ( 0.000 2.398 -2.075) 3.171 5.276 ( -0.000 12.487 8.702) 15.220 5.479 ( 0.000 3.580 -11.381) 11.931 18.604 ( 0.000 -1.203 0.323) 1.246 18.793 ( -0.000 1.303 -0.510) 1.399 35.725 ( 0.000 -3.768 0.524) 3.804 35.776 ( 0.000 -4.945 1.505) 5.169 36.554 ( -0.000 1.046 10.707) 10.758 36.790 ( 0.000 2.418 -7.330) 7.718 50.551 ( 0.000 -23.379 -16.782) 28.779 50.704 ( -0.000 -21.919 20.554) 30.048 ======================= Grid point 205 (89/120) ======================= q-point: (-0.40 -0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 1.293 -1.293 -12.585) 12.717 1.448 ( 8.103 -8.103 -10.250) 15.374 2.129 ( -3.645 3.645 -1.198) 5.293 2.267 ( 3.045 -3.045 -4.081) 5.932 2.547 ( -2.080 2.080 11.858) 12.217 2.757 ( 0.704 -0.704 -25.879) 25.898 3.127 ( -0.316 0.316 4.011) 4.036 3.181 ( 1.228 -1.228 2.777) 3.275 3.476 ( 5.413 -5.413 2.333) 8.002 3.556 ( 0.314 -0.314 3.395) 3.424 3.593 ( 2.135 -2.135 3.794) 4.849 4.101 ( 2.228 -2.228 1.544) 3.509 4.551 ( -3.596 3.596 -0.657) 5.128 4.619 ( -0.349 0.349 0.260) 0.557 5.410 ( -8.496 8.496 8.952) 14.983 5.513 ( -2.077 2.077 -11.703) 12.066 18.593 ( 0.525 -0.525 0.359) 0.825 18.807 ( -0.519 0.519 -0.474) 0.874 35.658 ( 0.641 -0.641 0.559) 1.065 35.742 ( 4.112 -4.112 1.198) 5.937 36.565 ( -0.599 0.599 10.681) 10.715 36.815 ( -1.672 1.672 -6.533) 6.948 50.308 ( 12.127 -12.127 -13.112) 21.589 50.466 ( 17.345 -17.345 10.279) 26.596 ======================= Grid point 222 (90/120) ======================= q-point: (-0.52 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 0.000 -2.627 -1.627) 3.090 1.794 ( 0.000 -7.294 -5.973) 9.428 2.010 ( -0.000 6.485 5.083) 8.240 2.013 ( -0.000 8.031 -0.076) 8.031 2.546 ( 0.000 -2.090 1.394) 2.512 3.081 ( 0.000 3.328 -10.285) 10.810 3.138 ( 0.000 -6.420 -0.032) 6.420 3.403 ( 0.000 -3.214 -1.180) 3.424 3.478 ( -0.000 -0.210 1.020) 1.041 3.510 ( 0.000 -3.453 2.883) 4.499 3.659 ( -0.000 -5.323 5.101) 7.373 4.171 ( 0.000 -3.265 0.350) 3.284 4.379 ( -0.000 6.243 0.696) 6.281 4.585 ( -0.000 4.577 -3.314) 5.650 4.895 ( -0.000 7.059 8.994) 11.433 5.604 ( 0.000 4.632 -9.054) 10.170 18.627 ( 0.000 -1.791 0.309) 1.817 18.773 ( -0.000 1.839 -0.447) 1.892 35.796 ( 0.000 -4.460 0.212) 4.465 35.831 ( 0.000 -3.489 1.067) 3.649 36.330 ( -0.000 1.252 9.370) 9.453 36.894 ( 0.000 0.875 -6.111) 6.173 50.513 ( -0.000 -1.620 18.593) 18.663 51.552 ( 0.000 -39.405 -23.671) 45.969 ======================= Grid point 223 (91/120) ======================= q-point: (-0.52 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -2.241 -3.325 -7.956) 8.909 1.749 ( 6.334 -6.454 -5.670) 10.674 2.044 ( -4.805 5.590 1.331) 7.490 2.214 ( 1.835 7.157 6.872) 10.090 2.470 ( 1.267 -7.192 -1.241) 7.408 3.048 ( -0.670 -1.511 2.087) 2.663 3.096 ( -2.552 0.615 -6.064) 6.607 3.284 ( -2.144 -1.487 -8.943) 9.316 3.488 ( 2.906 -1.587 2.780) 4.324 3.525 ( 4.181 -2.622 1.965) 5.312 3.580 ( 0.745 -3.790 3.509) 5.218 4.131 ( 2.460 -3.564 0.986) 4.441 4.485 ( -1.140 4.800 -0.386) 4.949 4.609 ( -0.556 0.250 -0.543) 0.817 5.039 ( -5.692 10.860 8.820) 15.104 5.661 ( -3.014 4.499 -9.206) 10.680 18.603 ( 0.505 -1.185 0.289) 1.320 18.800 ( -0.325 1.170 -0.407) 1.280 35.683 ( -1.555 -2.941 0.522) 3.367 35.797 ( 3.015 -3.839 0.949) 4.973 36.348 ( -0.536 1.076 9.196) 9.274 36.907 ( -0.789 1.203 -5.547) 5.731 50.461 ( 3.152 -5.332 12.583) 14.025 51.012 ( 15.329 -30.959 -16.741) 38.389 ======================= Grid point 241 (92/120) ======================= q-point: ( 0.35 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -0.000 9.530 6.832) 11.726 1.804 ( -0.000 11.800 1.038) 11.845 1.933 ( 0.000 -0.781 -0.485) 0.919 1.993 ( 0.000 -4.443 -2.133) 4.929 2.498 ( -0.000 6.904 0.474) 6.920 3.127 ( -0.000 3.919 -3.201) 5.061 3.317 ( 0.000 -8.568 -2.758) 9.001 3.434 ( 0.000 1.100 -1.275) 1.684 3.505 ( 0.000 -0.131 -0.642) 0.655 3.516 ( -0.000 -5.016 4.284) 6.596 3.665 ( 0.000 -4.188 3.232) 5.290 4.239 ( 0.000 -4.047 -0.142) 4.050 4.261 ( -0.000 4.478 0.541) 4.511 4.438 ( -0.000 12.464 0.225) 12.466 4.770 ( 0.000 -4.237 2.701) 5.025 5.667 ( 0.000 3.293 -5.093) 6.065 18.658 ( 0.000 -2.077 0.233) 2.090 18.743 ( -0.000 2.093 -0.327) 2.119 35.863 ( 0.000 -1.291 0.394) 1.349 35.884 ( 0.000 -4.552 -0.551) 4.585 36.150 ( -0.000 1.331 6.108) 6.252 36.987 ( 0.000 -0.368 -3.481) 3.501 50.143 ( -0.000 6.863 11.128) 13.074 52.912 ( 0.000 -52.151 -23.353) 57.141 ======================= Grid point 242 (93/120) ======================= q-point: ( 0.35 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -1.546 3.465 2.266) 4.419 1.896 ( -0.329 -0.653 -1.142) 1.356 1.928 ( -1.783 3.352 -0.789) 3.878 1.975 ( -2.221 5.610 2.368) 6.482 2.617 ( 6.798 -3.694 -1.543) 7.889 3.099 ( -4.148 -6.958 1.546) 8.246 3.169 ( -1.148 0.550 -4.293) 4.478 3.369 ( -3.048 0.035 0.375) 3.071 3.508 ( 1.292 0.511 -1.267) 1.880 3.525 ( 1.768 0.238 0.199) 1.795 3.600 ( 0.785 -3.571 1.573) 3.980 4.193 ( 2.880 -4.213 0.257) 5.110 4.389 ( 2.304 5.132 0.106) 5.626 4.617 ( -1.803 5.032 -1.262) 5.493 4.717 ( -2.378 3.322 5.494) 6.846 5.705 ( -4.265 5.286 -4.854) 8.348 18.626 ( 0.415 -1.732 0.196) 1.792 18.779 ( -0.083 1.661 -0.258) 1.683 35.745 ( -3.040 -4.329 0.271) 5.297 35.846 ( 1.279 -2.541 0.321) 2.863 36.175 ( -0.414 1.503 5.540) 5.755 36.982 ( -0.378 0.271 -3.261) 3.294 50.218 ( -3.531 5.351 9.659) 11.593 52.098 ( 16.388 -47.799 -15.394) 52.823 ======================= Grid point 243 (94/120) ======================= q-point: (-0.65 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -1.202 1.202 -1.722) 2.420 1.910 ( 3.648 -3.648 -1.079) 5.271 1.926 ( -3.489 3.489 1.408) 5.131 2.026 ( -7.355 7.355 3.584) 11.002 2.628 ( 7.525 -7.525 -2.657) 10.969 2.969 ( 0.896 -0.896 2.931) 3.193 3.165 ( -0.451 0.451 -5.343) 5.381 3.351 ( -1.339 1.339 0.656) 2.004 3.542 ( -2.498 2.498 -4.252) 5.528 3.546 ( 2.047 -2.047 2.224) 3.651 3.564 ( 3.048 -3.048 1.043) 4.435 4.180 ( 4.189 -4.189 0.542) 5.949 4.485 ( -0.794 0.794 -0.907) 1.443 4.596 ( -0.419 0.419 0.071) 0.597 4.761 ( -7.419 7.419 5.532) 11.861 5.714 ( -5.964 5.964 -4.710) 9.661 18.613 ( 1.023 -1.023 0.192) 1.460 18.795 ( -0.807 0.807 -0.222) 1.163 35.664 ( 0.554 -0.554 0.304) 0.841 35.832 ( 1.947 -1.947 0.400) 2.783 36.186 ( -1.011 1.011 5.403) 5.588 36.982 ( -0.541 0.541 -3.187) 3.278 50.233 ( -4.478 4.478 8.965) 10.976 51.791 ( 34.122 -34.122 -13.105) 50.004 ======================= Grid point 250 (95/120) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 -0.000 -15.276) 15.276 0.986 ( 0.000 -0.000 -15.276) 15.276 2.123 ( 0.000 -0.000 -32.987) 32.987 2.155 ( 0.000 -0.000 -2.579) 2.579 2.155 ( 0.000 -0.000 -2.579) 2.579 2.791 ( -0.000 0.000 8.701) 8.701 3.210 ( -0.000 0.000 3.415) 3.415 3.210 ( -0.000 0.000 3.415) 3.415 3.384 ( -0.000 0.000 0.937) 0.937 3.619 ( -0.000 0.000 3.254) 3.254 3.619 ( -0.000 0.000 3.254) 3.254 4.088 ( -0.000 0.000 1.572) 1.572 4.631 ( -0.000 0.000 0.267) 0.267 4.631 ( -0.000 0.000 0.267) 0.267 5.317 ( 0.000 -0.000 -10.991) 10.991 5.777 ( -0.000 0.000 8.213) 8.213 18.594 ( -0.000 0.000 0.505) 0.505 18.809 ( 0.000 -0.000 -0.430) 0.430 35.655 ( -0.000 0.000 0.517) 0.517 35.655 ( -0.000 0.000 0.517) 0.517 36.741 ( 0.000 -0.000 -5.425) 5.425 36.784 ( -0.000 0.000 9.968) 9.968 49.912 ( 0.000 -0.000 -7.756) 7.756 49.912 ( 0.000 -0.000 -7.756) 7.756 ======================= Grid point 254 (96/120) ======================= q-point: (-0.21 -0.21 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 2.838 2.838 -5.149) 6.529 1.661 ( -2.109 -2.109 4.261) 5.201 2.073 ( 3.133 3.133 -14.561) 15.220 2.410 ( -1.717 -1.717 13.598) 13.813 2.494 ( 1.087 1.087 -14.217) 14.300 2.794 ( -0.172 -0.172 12.390) 12.393 2.999 ( -1.178 -1.178 -0.704) 1.808 3.035 ( -2.799 -2.799 1.145) 4.121 3.600 ( 1.457 1.457 -5.118) 5.517 3.708 ( 0.298 0.298 4.345) 4.366 3.911 ( -2.133 -2.133 -7.262) 7.864 4.016 ( 1.135 1.135 6.556) 6.750 4.563 ( 3.583 3.583 -0.851) 5.138 4.621 ( 0.205 0.205 1.046) 1.085 4.904 ( -3.561 -3.561 -5.454) 7.423 4.970 ( -0.757 -0.757 5.145) 5.255 18.716 ( -0.056 -0.056 -0.455) 0.462 18.725 ( 0.165 0.165 0.622) 0.665 35.704 ( -0.082 -0.082 0.410) 0.426 35.715 ( -2.181 -2.181 -0.439) 3.115 36.465 ( -0.112 -0.112 -10.736) 10.737 36.675 ( -0.417 -0.417 9.922) 9.939 51.147 ( 4.422 4.422 -50.438) 50.824 52.304 ( -1.680 -1.680 57.727) 57.776 ======================= Grid point 259 (97/120) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -0.000 13.380 0.000) 13.380 1.531 ( -0.000 15.296 0.000) 15.296 1.965 ( 0.000 -1.740 -0.000) 1.740 2.074 ( 0.000 -2.279 -0.000) 2.279 2.252 ( -0.000 17.698 0.000) 17.698 3.081 ( -0.000 4.114 0.000) 4.114 3.440 ( -0.000 0.556 0.000) 0.556 3.479 ( -0.000 2.072 0.000) 2.072 3.525 ( 0.000 -4.359 -0.000) 4.359 3.560 ( 0.000 -9.751 -0.000) 9.751 3.695 ( 0.000 -2.735 -0.000) 2.735 4.198 ( -0.000 1.625 0.000) 1.625 4.207 ( -0.000 11.332 0.000) 11.332 4.328 ( 0.000 -5.133 -0.000) 5.133 4.833 ( 0.000 -4.498 -0.000) 4.498 5.681 ( -0.000 0.701 0.000) 0.701 18.696 ( 0.000 -2.137 -0.000) 2.137 18.707 ( -0.000 2.049 0.000) 2.049 35.860 ( -0.000 1.246 0.000) 1.246 35.989 ( 0.000 -4.866 -0.000) 4.866 36.048 ( -0.000 2.024 0.000) 2.024 37.037 ( 0.000 -1.089 -0.000) 1.089 49.892 ( -0.000 7.014 0.000) 7.014 54.251 ( 0.000 -56.435 -0.000) 56.435 ======================= Grid point 260 (98/120) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.595 9.904 0.000) 9.922 1.710 ( -7.155 13.775 0.000) 15.522 1.920 ( -1.795 -1.297 0.000) 2.215 2.009 ( -0.527 -2.873 0.000) 2.921 2.625 ( 11.694 5.067 -0.000) 12.745 3.136 ( -1.827 3.108 0.000) 3.605 3.296 ( -6.604 -9.021 0.000) 11.180 3.378 ( -3.029 -1.814 0.000) 3.530 3.469 ( -5.048 4.474 0.000) 6.745 3.524 ( 4.084 -2.134 -0.000) 4.608 3.648 ( 1.158 -3.182 -0.000) 3.387 4.270 ( 3.709 -2.587 -0.000) 4.522 4.312 ( 4.750 1.129 -0.000) 4.882 4.417 ( -1.353 11.352 0.000) 11.432 4.739 ( -0.909 -4.529 0.000) 4.620 5.666 ( -5.321 3.590 0.000) 6.418 18.661 ( 0.436 -2.115 -0.000) 2.159 18.749 ( 0.238 1.853 -0.000) 1.868 35.825 ( -3.073 -3.630 0.000) 4.756 35.882 ( -1.364 -1.914 0.000) 2.350 36.084 ( -0.186 1.902 0.000) 1.911 37.018 ( -0.295 -0.486 0.000) 0.569 49.974 ( -5.947 8.236 0.000) 10.159 53.285 ( 13.247 -56.069 -0.000) 57.613 ======================= Grid point 261 (99/120) ======================= q-point: ( 0.22 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -1.517 4.361 0.000) 4.617 1.814 ( -7.601 11.221 0.000) 13.553 1.875 ( -2.086 1.298 0.000) 2.457 1.966 ( 0.719 -2.022 -0.000) 2.146 2.790 ( 7.925 -5.812 -0.000) 9.828 3.008 ( -2.479 -6.018 0.000) 6.508 3.218 ( -1.296 4.147 0.000) 4.345 3.307 ( -1.170 -0.970 0.000) 1.520 3.482 ( -5.685 6.833 0.000) 8.889 3.553 ( 2.523 -1.596 -0.000) 2.985 3.622 ( 3.038 -3.786 -0.000) 4.854 4.265 ( 4.866 -5.313 -0.000) 7.205 4.460 ( 4.774 2.773 -0.000) 5.521 4.555 ( -4.695 8.683 0.000) 9.871 4.628 ( -2.476 -3.557 0.000) 4.334 5.636 ( -7.621 6.565 0.000) 10.059 18.635 ( 0.780 -1.593 -0.000) 1.773 18.779 ( -0.280 1.186 0.000) 1.219 35.692 ( -1.967 -2.684 0.000) 3.327 35.851 ( -0.530 -0.265 0.000) 0.593 36.108 ( -0.735 1.396 0.000) 1.578 37.008 ( -0.353 0.093 0.000) 0.365 49.999 ( -8.043 8.637 0.000) 11.802 52.714 ( 30.008 -45.904 -0.000) 54.842 ======================= Grid point 268 (100/120) ======================= q-point: (-0.34 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 0.000 -5.078 -12.257) 13.267 1.330 ( 0.000 -5.898 -12.288) 13.630 2.183 ( 0.000 2.504 -2.449) 3.503 2.213 ( 0.000 -0.226 -2.257) 2.268 2.572 ( -0.000 0.269 11.657) 11.660 2.750 ( 0.000 -0.602 -27.861) 27.868 3.109 ( -0.000 1.807 3.570) 4.001 3.201 ( 0.000 -6.313 4.361) 7.673 3.408 ( 0.000 -4.066 1.732) 4.419 3.546 ( -0.000 0.609 3.213) 3.270 3.580 ( -0.000 -2.856 3.684) 4.662 4.078 ( 0.000 -2.153 1.540) 2.647 4.594 ( -0.000 3.315 0.321) 3.330 4.615 ( -0.000 1.085 -0.259) 1.116 5.496 ( -0.000 9.321 9.691) 13.447 5.533 ( 0.000 2.016 -12.004) 12.172 18.588 ( 0.000 -0.509 0.398) 0.647 18.812 ( -0.000 0.670 -0.519) 0.847 35.666 ( 0.000 -2.237 0.557) 2.306 35.686 ( 0.000 -4.017 0.986) 4.136 36.571 ( -0.000 0.613 10.693) 10.711 36.831 ( 0.000 1.782 -5.990) 6.249 50.198 ( 0.000 -13.187 -10.326) 16.749 50.278 ( 0.000 -19.829 1.770) 19.908 ======================= Grid point 287 (101/120) ======================= q-point: (-0.47 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.000 -4.169 -6.550) 7.764 1.658 ( 0.000 -6.774 -8.162) 10.607 2.131 ( -0.000 5.801 6.207) 8.496 2.143 ( -0.000 5.690 -1.160) 5.807 2.469 ( 0.000 -5.460 2.277) 5.916 3.055 ( 0.000 -2.273 1.272) 2.604 3.123 ( 0.000 0.433 -6.507) 6.521 3.323 ( 0.000 -3.914 -8.829) 9.657 3.437 ( -0.000 -4.098 3.477) 5.374 3.483 ( -0.000 0.353 1.851) 1.884 3.573 ( -0.000 -3.827 3.390) 5.113 4.107 ( 0.000 -3.401 0.936) 3.527 4.497 ( -0.000 5.856 0.463) 5.875 4.615 ( 0.000 0.221 -1.135) 1.156 5.095 ( -0.000 11.746 9.432) 15.064 5.690 ( 0.000 4.265 -9.551) 10.460 18.598 ( 0.000 -1.223 0.283) 1.255 18.803 ( -0.000 1.321 -0.456) 1.398 35.715 ( 0.000 -3.869 0.425) 3.892 35.750 ( 0.000 -4.705 1.080) 4.828 36.354 ( -0.000 1.122 9.196) 9.264 36.915 ( 0.000 1.258 -5.295) 5.443 50.426 ( -0.000 -6.967 8.987) 11.372 50.866 ( 0.000 -31.801 -14.415) 34.915 ======================= Grid point 288 (102/120) ======================= q-point: (-0.47 -0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.457 -0.457 -9.763) 9.785 1.632 ( 5.685 -5.685 -8.086) 11.403 2.136 ( -4.431 4.431 1.392) 6.419 2.323 ( -1.835 1.835 9.290) 9.646 2.336 ( 4.233 -4.233 -2.950) 6.674 3.040 ( -0.211 0.211 4.560) 4.570 3.091 ( 0.627 -0.627 -1.238) 1.523 3.278 ( -0.565 0.565 -18.028) 18.046 3.417 ( 4.386 -4.386 2.494) 6.685 3.504 ( 0.822 -0.822 1.919) 2.244 3.524 ( 1.705 -1.705 3.064) 3.899 4.074 ( 2.284 -2.284 1.166) 3.433 4.560 ( -2.877 2.877 -0.281) 4.078 4.614 ( -0.351 0.351 0.189) 0.531 5.216 ( -7.058 7.058 10.427) 14.435 5.731 ( -2.655 2.655 -9.848) 10.540 18.586 ( 0.569 -0.569 0.301) 0.858 18.817 ( -0.582 0.582 -0.454) 0.940 35.648 ( 0.629 -0.629 0.484) 1.012 35.722 ( 3.833 -3.833 0.840) 5.486 36.365 ( -0.609 0.609 9.142) 9.182 36.928 ( -0.879 0.879 -4.849) 5.006 50.348 ( 5.571 -5.571 2.833) 8.372 50.550 ( 16.973 -16.973 -10.930) 26.375 ======================= Grid point 305 (103/120) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -0.000 4.473 3.206) 5.504 1.891 ( 0.000 -5.212 -3.654) 6.365 1.942 ( -0.000 2.098 1.345) 2.492 2.010 ( -0.000 9.032 0.286) 9.036 2.545 ( 0.000 -1.601 -0.573) 1.701 3.159 ( 0.000 -7.568 -1.837) 7.788 3.165 ( 0.000 -0.664 -0.140) 0.679 3.430 ( -0.000 -4.088 4.620) 6.169 3.447 ( -0.000 0.375 -0.185) 0.418 3.522 ( 0.000 2.602 -6.252) 6.771 3.592 ( 0.000 -3.642 1.829) 4.075 4.166 ( 0.000 -3.822 0.201) 3.827 4.367 ( -0.000 6.433 0.433) 6.447 4.634 ( -0.000 4.145 -1.633) 4.455 4.741 ( -0.000 5.173 6.128) 8.019 5.747 ( 0.000 4.897 -5.103) 7.073 18.622 ( 0.000 -1.743 0.195) 1.753 18.780 ( -0.000 1.819 -0.277) 1.840 35.793 ( 0.000 -4.828 0.041) 4.828 35.815 ( 0.000 -3.666 0.594) 3.714 36.179 ( -0.000 1.571 5.554) 5.772 36.986 ( 0.000 0.291 -3.158) 3.171 50.252 ( -0.000 4.494 8.298) 9.436 51.938 ( 0.000 -49.299 -14.319) 51.336 ======================= Grid point 306 (104/120) ======================= q-point: (-0.60 -0.26 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -1.965 0.128 -2.632) 3.287 1.836 ( 3.814 -4.242 -3.065) 6.476 1.983 ( -2.317 3.730 3.436) 5.576 2.131 ( -3.433 7.468 1.386) 8.336 2.506 ( 4.718 -7.200 -1.619) 8.759 2.991 ( -2.919 -3.842 2.700) 5.529 3.151 ( 2.088 -2.489 -2.190) 3.918 3.360 ( -0.044 -1.222 3.231) 3.455 3.488 ( 3.286 -1.093 1.474) 3.764 3.532 ( 0.715 -3.321 1.306) 3.640 3.583 ( -1.733 4.006 -10.192) 11.087 4.116 ( 2.395 -3.834 0.527) 4.551 4.489 ( -0.009 5.028 -0.094) 5.029 4.618 ( -1.290 -0.971 -0.343) 1.650 4.877 ( -4.401 9.145 6.938) 12.293 5.806 ( -3.567 5.094 -5.199) 8.106 18.598 ( 0.492 -1.173 0.177) 1.284 18.807 ( -0.385 1.197 -0.255) 1.284 35.674 ( -1.539 -2.918 0.305) 3.313 35.783 ( 3.058 -3.880 0.482) 4.963 36.201 ( -0.550 1.185 5.365) 5.522 36.991 ( -0.427 0.611 -2.898) 2.992 50.293 ( -1.936 2.601 5.035) 5.989 51.280 ( 18.964 -37.397 -9.708) 43.040 ======================= Grid point 323 (105/120) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -0.000 10.707 0.000) 10.707 1.794 ( -0.000 12.520 0.000) 12.520 1.938 ( 0.000 -0.965 -0.000) 0.965 2.014 ( 0.000 -3.919 -0.000) 3.919 2.495 ( -0.000 7.835 0.000) 7.835 3.155 ( -0.000 2.872 0.000) 2.872 3.368 ( 0.000 -10.191 -0.000) 10.191 3.443 ( 0.000 -4.169 -0.000) 4.169 3.447 ( -0.000 0.130 0.000) 0.130 3.516 ( -0.000 2.474 0.000) 2.474 3.638 ( 0.000 -3.187 -0.000) 3.187 4.240 ( 0.000 -4.197 -0.000) 4.197 4.255 ( -0.000 4.519 0.000) 4.519 4.430 ( -0.000 11.945 0.000) 11.945 4.747 ( 0.000 -4.361 -0.000) 4.361 5.718 ( -0.000 3.198 0.000) 3.198 18.656 ( 0.000 -2.058 -0.000) 2.058 18.746 ( -0.000 2.045 0.000) 2.045 35.859 ( 0.000 -1.433 -0.000) 1.433 35.892 ( 0.000 -5.268 -0.000) 5.268 36.086 ( -0.000 2.020 0.000) 2.020 37.021 ( 0.000 -0.510 -0.000) 0.510 50.034 ( -0.000 7.665 0.000) 7.665 53.154 ( 0.000 -58.428 -0.000) 58.428 ======================= Grid point 324 (106/120) ======================= q-point: ( 0.28 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -0.960 6.024 0.000) 6.100 1.910 ( -1.461 -0.013 0.000) 1.461 1.944 ( -5.742 10.916 0.000) 12.334 1.950 ( 0.903 -2.979 -0.000) 3.113 2.634 ( 7.505 -3.535 -0.000) 8.296 3.081 ( -4.800 -7.515 0.000) 8.917 3.225 ( 0.939 -0.199 -0.000) 0.959 3.340 ( -2.164 -1.987 0.000) 2.937 3.492 ( 3.555 -1.273 -0.000) 3.776 3.569 ( -3.143 6.239 0.000) 6.986 3.585 ( 1.041 -3.487 -0.000) 3.639 4.191 ( 2.823 -4.398 -0.000) 5.226 4.388 ( 2.635 5.214 -0.000) 5.842 4.625 ( -2.549 10.358 0.000) 10.667 4.664 ( -1.313 -3.167 0.000) 3.429 5.754 ( -4.521 5.410 0.000) 7.050 18.624 ( 0.413 -1.720 -0.000) 1.769 18.782 ( -0.100 1.643 0.000) 1.646 35.742 ( -3.068 -4.385 0.000) 5.351 35.843 ( 1.351 -2.721 -0.000) 3.038 36.119 ( -0.400 1.677 0.000) 1.724 37.015 ( -0.276 0.092 0.000) 0.291 50.124 ( -4.866 7.397 0.000) 8.854 52.254 ( 17.473 -51.590 -0.000) 54.468 ======================= Grid point 325 (107/120) ======================= q-point: ( 0.28 -0.28 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -2.411 2.411 0.000) 3.410 1.914 ( -2.213 2.213 0.000) 3.129 1.920 ( 2.611 -2.611 -0.000) 3.693 1.999 ( -8.254 8.254 0.000) 11.673 2.654 ( 7.827 -7.827 -0.000) 11.069 2.938 ( 1.254 -1.254 -0.000) 1.774 3.251 ( 0.987 -0.987 -0.000) 1.396 3.298 ( -0.102 0.102 0.000) 0.145 3.523 ( 1.857 -1.857 -0.000) 2.627 3.552 ( 3.147 -3.147 -0.000) 4.450 3.604 ( -5.959 5.959 0.000) 8.427 4.174 ( 4.214 -4.214 -0.000) 5.960 4.494 ( -0.451 0.451 0.000) 0.638 4.595 ( -0.416 0.416 0.000) 0.588 4.702 ( -6.627 6.627 0.000) 9.372 5.761 ( -6.259 6.259 0.000) 8.852 18.611 ( 1.014 -1.014 -0.000) 1.434 18.798 ( -0.818 0.818 0.000) 1.157 35.661 ( 0.550 -0.550 -0.000) 0.778 35.828 ( 2.030 -2.030 -0.000) 2.871 36.131 ( -1.050 1.050 0.000) 1.485 37.013 ( -0.370 0.370 0.000) 0.524 50.146 ( -6.715 6.715 0.000) 9.496 51.924 ( 36.424 -36.424 -0.000) 51.512 ======================= Grid point 333 (108/120) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 0.000 -0.000 -13.423) 13.423 1.271 ( 0.000 -0.000 -13.423) 13.423 2.207 ( 0.000 -0.000 -2.560) 2.560 2.207 ( 0.000 -0.000 -2.560) 2.560 2.578 ( -0.000 0.000 12.381) 12.381 2.745 ( 0.000 -0.000 -29.764) 29.764 3.134 ( -0.000 0.000 4.215) 4.215 3.134 ( -0.000 0.000 4.215) 4.215 3.362 ( -0.000 0.000 1.272) 1.272 3.552 ( -0.000 0.000 3.357) 3.357 3.552 ( -0.000 0.000 3.357) 3.357 4.057 ( -0.000 0.000 1.564) 1.564 4.626 ( -0.000 0.000 0.247) 0.247 4.626 ( -0.000 0.000 0.247) 0.247 5.552 ( 0.000 -0.000 -12.270) 12.270 5.589 ( -0.000 0.000 10.688) 10.688 18.584 ( -0.000 0.000 0.466) 0.466 18.818 ( 0.000 -0.000 -0.524) 0.524 35.644 ( -0.000 0.000 0.551) 0.551 35.644 ( -0.000 0.000 0.551) 0.551 36.576 ( -0.000 0.000 10.693) 10.693 36.849 ( 0.000 -0.000 -5.363) 5.363 50.071 ( 0.000 -0.000 -8.045) 8.045 50.071 ( 0.000 -0.000 -8.045) 8.045 ======================= Grid point 351 (109/120) ======================= q-point: (-0.41 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 0.000 -2.888 -9.490) 9.920 1.551 ( 0.000 -4.168 -9.862) 10.706 2.219 ( -0.000 3.400 3.860) 5.144 2.225 ( -0.000 2.917 -1.838) 3.448 2.369 ( -0.000 -4.376 6.103) 7.510 3.042 ( -0.000 0.325 3.131) 3.148 3.086 ( -0.000 -3.305 2.929) 4.416 3.288 ( 0.000 -0.095 -22.083) 22.083 3.366 ( 0.000 -3.005 2.336) 3.806 3.489 ( -0.000 0.219 2.463) 2.473 3.514 ( -0.000 -2.340 2.807) 3.654 4.051 ( 0.000 -2.273 1.190) 2.566 4.588 ( -0.000 3.469 0.269) 3.479 4.618 ( -0.000 0.241 -0.118) 0.269 5.286 ( -0.000 7.565 11.295) 13.594 5.757 ( 0.000 2.529 -10.117) 10.428 18.581 ( 0.000 -0.589 0.317) 0.669 18.822 ( -0.000 0.689 -0.483) 0.841 35.656 ( 0.000 -2.239 0.467) 2.287 35.669 ( 0.000 -3.449 0.715) 3.522 36.371 ( -0.000 0.635 9.129) 9.151 36.937 ( 0.000 0.914 -4.560) 4.651 50.287 ( 0.000 -6.492 -1.808) 6.739 50.390 ( 0.000 -17.663 -8.663) 19.673 ======================= Grid point 369 (110/120) ======================= q-point: (-0.54 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 0.000 0.172 -1.836) 1.844 1.789 ( 0.000 -5.129 -4.843) 7.054 2.007 ( -0.000 4.109 4.643) 6.200 2.160 ( -0.000 6.535 -0.520) 6.556 2.462 ( 0.000 -6.307 -0.527) 6.329 3.046 ( 0.000 -4.323 -0.166) 4.326 3.105 ( 0.000 -4.883 2.682) 5.571 3.363 ( -0.000 -2.864 3.442) 4.478 3.450 ( -0.000 -0.026 0.834) 0.834 3.526 ( 0.000 -3.295 1.493) 3.618 3.601 ( 0.000 5.005 -12.476) 13.442 4.093 ( 0.000 -3.734 0.501) 3.768 4.489 ( -0.000 6.062 0.283) 6.068 4.631 ( 0.000 -0.954 -0.579) 1.116 4.919 ( -0.000 9.760 7.610) 12.376 5.841 ( 0.000 4.783 -5.396) 7.211 18.594 ( 0.000 -1.220 0.172) 1.232 18.810 ( -0.000 1.343 -0.276) 1.371 35.709 ( 0.000 -3.970 0.226) 3.976 35.734 ( 0.000 -4.516 0.578) 4.553 36.206 ( -0.000 1.247 5.356) 5.499 36.996 ( 0.000 0.642 -2.780) 2.853 50.311 ( -0.000 1.731 3.295) 3.722 51.097 ( 0.000 -38.346 -8.431) 39.262 ======================= Grid point 370 (111/120) ======================= q-point: (-0.54 -0.32 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -0.526 0.526 -4.972) 5.027 1.758 ( 3.762 -3.762 -4.499) 6.967 2.048 ( -2.817 2.817 5.502) 6.793 2.236 ( -3.195 3.195 0.812) 4.591 2.381 ( 4.901 -4.901 -1.575) 7.107 2.958 ( -0.363 0.363 3.317) 3.357 3.084 ( 4.285 -4.285 0.348) 6.070 3.334 ( 1.091 -1.091 2.769) 3.170 3.473 ( 1.431 -1.431 0.997) 2.256 3.476 ( 1.425 -1.425 1.664) 2.613 3.655 ( -3.041 3.041 -14.595) 15.215 4.056 ( 2.347 -2.347 0.629) 3.378 4.564 ( -2.505 2.505 -0.159) 3.546 4.611 ( -0.339 0.339 0.100) 0.489 5.017 ( -5.347 5.347 8.835) 11.629 5.886 ( -3.086 3.086 -5.573) 7.078 18.582 ( 0.580 -0.580 0.173) 0.838 18.824 ( -0.622 0.622 -0.282) 0.923 35.640 ( 0.613 -0.613 0.282) 0.912 35.709 ( 3.672 -3.672 0.437) 5.212 36.219 ( -0.644 0.644 5.302) 5.379 37.002 ( -0.482 0.482 -2.589) 2.677 50.322 ( -0.635 0.635 0.378) 0.974 50.723 ( 20.479 -20.479 -6.248) 29.629 ======================= Grid point 387 (112/120) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -0.000 6.850 0.000) 6.850 1.930 ( 0.000 -4.838 -0.000) 4.838 1.934 ( -0.000 0.718 0.000) 0.718 2.006 ( -0.000 9.845 0.000) 9.845 2.552 ( 0.000 -1.426 -0.000) 1.426 3.160 ( 0.000 -2.626 -0.000) 2.626 3.187 ( 0.000 -8.642 -0.000) 8.642 3.372 ( 0.000 -3.226 -0.000) 3.226 3.446 ( 0.000 -0.203 -0.000) 0.203 3.576 ( 0.000 -3.414 -0.000) 3.414 3.598 ( -0.000 6.318 0.000) 6.318 4.164 ( 0.000 -4.015 -0.000) 4.015 4.363 ( -0.000 6.510 0.000) 6.510 4.649 ( -0.000 10.951 0.000) 10.951 4.677 ( 0.000 -2.931 -0.000) 2.931 5.798 ( -0.000 4.995 0.000) 4.995 18.620 ( 0.000 -1.724 -0.000) 1.724 18.783 ( -0.000 1.806 0.000) 1.806 35.793 ( 0.000 -5.029 -0.000) 5.029 35.809 ( 0.000 -3.720 -0.000) 3.720 36.123 ( -0.000 1.774 0.000) 1.774 37.018 ( -0.000 0.101 0.000) 0.101 50.172 ( -0.000 6.699 0.000) 6.699 52.085 ( 0.000 -53.280 -0.000) 53.280 ======================= Grid point 388 (113/120) ======================= q-point: ( 0.33 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -1.889 2.457 0.000) 3.100 1.868 ( 2.543 -3.605 -0.000) 4.412 1.951 ( -1.444 2.148 0.000) 2.588 2.122 ( -4.504 7.768 0.000) 8.979 2.523 ( 5.414 -7.231 -0.000) 9.034 2.961 ( -3.593 -4.445 0.000) 5.715 3.185 ( 5.548 -4.166 -0.000) 6.938 3.310 ( -1.027 -0.989 0.000) 1.425 3.473 ( 2.849 -0.814 -0.000) 2.963 3.519 ( 0.810 -3.389 -0.000) 3.484 3.699 ( -3.777 7.013 0.000) 7.965 4.111 ( 2.372 -3.928 -0.000) 4.589 4.490 ( 0.364 5.156 0.000) 5.169 4.621 ( -1.518 -1.403 0.000) 2.067 4.800 ( -3.605 7.936 0.000) 8.717 5.859 ( -3.767 5.312 0.000) 6.513 18.596 ( 0.486 -1.165 -0.000) 1.263 18.809 ( -0.404 1.207 0.000) 1.273 35.671 ( -1.536 -2.910 0.000) 3.291 35.778 ( 3.077 -3.904 -0.000) 4.971 36.147 ( -0.564 1.248 0.000) 1.369 37.020 ( -0.312 0.426 0.000) 0.528 50.245 ( -3.605 5.249 0.000) 6.368 51.378 ( 20.262 -39.846 -0.000) 44.702 ======================= Grid point 414 (114/120) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 0.000 -0.000 -10.538) 10.538 1.510 ( 0.000 -0.000 -10.538) 10.538 2.253 ( 0.000 -0.000 -2.053) 2.053 2.253 ( 0.000 -0.000 -2.053) 2.053 2.324 ( -0.000 0.000 12.631) 12.631 3.048 ( -0.000 0.000 4.318) 4.318 3.048 ( -0.000 0.000 4.318) 4.318 3.291 ( 0.000 -0.000 -25.203) 25.203 3.336 ( -0.000 0.000 1.281) 1.281 3.491 ( -0.000 0.000 2.723) 2.723 3.491 ( -0.000 0.000 2.723) 2.723 4.029 ( -0.000 0.000 1.248) 1.248 4.621 ( -0.000 0.000 0.195) 0.195 4.621 ( -0.000 0.000 0.195) 0.195 5.360 ( -0.000 0.000 12.274) 12.274 5.781 ( 0.000 -0.000 -10.357) 10.357 18.576 ( -0.000 0.000 0.346) 0.346 18.829 ( 0.000 -0.000 -0.496) 0.496 35.634 ( -0.000 0.000 0.466) 0.466 35.634 ( -0.000 0.000 0.466) 0.466 36.377 ( -0.000 0.000 9.113) 9.113 36.946 ( 0.000 -0.000 -4.257) 4.257 50.220 ( 0.000 -0.000 -6.695) 6.695 50.220 ( 0.000 -0.000 -6.695) 6.695 ======================= Grid point 434 (115/120) ======================= q-point: (-0.48 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 0.000 -0.682 -5.008) 5.054 1.708 ( 0.000 -3.155 -5.746) 6.555 2.078 ( -0.000 3.049 6.872) 7.518 2.254 ( -0.000 3.323 -0.996) 3.470 2.342 ( 0.000 -5.423 -0.550) 5.451 2.990 ( -0.000 -1.804 1.983) 2.681 3.014 ( 0.000 -4.027 3.120) 5.094 3.324 ( -0.000 -1.190 1.686) 2.064 3.449 ( -0.000 -0.052 1.331) 1.332 3.472 ( 0.000 -2.285 1.463) 2.714 3.685 ( 0.000 3.441 -15.946) 16.313 4.033 ( 0.000 -2.392 0.648) 2.479 4.583 ( -0.000 3.597 0.159) 3.600 4.620 ( 0.000 -0.270 -0.077) 0.280 5.069 ( -0.000 5.688 9.686) 11.233 5.916 ( 0.000 2.915 -5.728) 6.427 18.576 ( 0.000 -0.616 0.175) 0.640 18.830 ( -0.000 0.713 -0.297) 0.773 35.649 ( 0.000 -2.248 0.265) 2.264 35.658 ( 0.000 -3.127 0.386) 3.151 36.225 ( -0.000 0.677 5.286) 5.329 37.007 ( 0.000 0.506 -2.467) 2.519 50.326 ( 0.000 0.144 -1.698) 1.704 50.527 ( 0.000 -20.990 -4.975) 21.571 ======================= Grid point 452 (116/120) ======================= q-point: ( 0.39 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -0.000 2.785 0.000) 2.785 1.839 ( 0.000 -4.549 -0.000) 4.549 1.965 ( -0.000 2.325 0.000) 2.325 2.165 ( -0.000 6.904 0.000) 6.904 2.469 ( 0.000 -6.417 -0.000) 6.417 3.050 ( 0.000 -5.723 -0.000) 5.723 3.075 ( 0.000 -5.462 -0.000) 5.462 3.325 ( 0.000 -1.699 -0.000) 1.699 3.441 ( 0.000 -0.321 -0.000) 0.321 3.512 ( 0.000 -3.259 -0.000) 3.259 3.736 ( -0.000 7.518 0.000) 7.518 4.088 ( 0.000 -3.850 -0.000) 3.850 4.486 ( -0.000 6.142 0.000) 6.142 4.637 ( 0.000 -1.334 -0.000) 1.334 4.835 ( -0.000 8.398 0.000) 8.398 5.896 ( -0.000 4.975 0.000) 4.975 18.592 ( 0.000 -1.214 -0.000) 1.214 18.813 ( -0.000 1.351 0.000) 1.351 35.706 ( 0.000 -4.020 -0.000) 4.020 35.728 ( 0.000 -4.445 -0.000) 4.445 36.152 ( -0.000 1.315 0.000) 1.315 37.023 ( -0.000 0.455 0.000) 0.455 50.280 ( -0.000 4.579 0.000) 4.579 51.183 ( 0.000 -40.846 -0.000) 40.846 ======================= Grid point 453 (117/120) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -1.355 1.355 0.000) 1.916 1.803 ( 2.970 -2.970 -0.000) 4.201 1.991 ( -1.657 1.657 0.000) 2.343 2.232 ( -3.748 3.748 0.000) 5.301 2.397 ( 5.118 -5.118 -0.000) 7.237 2.923 ( -0.475 0.475 0.000) 0.672 3.082 ( 6.100 -6.100 -0.000) 8.627 3.303 ( -0.128 0.128 0.000) 0.181 3.460 ( 1.333 -1.333 -0.000) 1.886 3.463 ( 1.574 -1.574 -0.000) 2.226 3.813 ( -4.555 4.555 0.000) 6.442 4.049 ( 2.372 -2.372 -0.000) 3.354 4.566 ( -2.367 2.367 0.000) 3.347 4.610 ( -0.331 0.331 0.000) 0.468 4.917 ( -4.317 4.317 0.000) 6.105 5.942 ( -3.243 3.243 0.000) 4.587 18.580 ( 0.580 -0.580 -0.000) 0.820 18.827 ( -0.636 0.636 0.000) 0.899 35.637 ( 0.607 -0.607 -0.000) 0.858 35.704 ( 3.622 -3.622 -0.000) 5.123 36.165 ( -0.665 0.665 0.000) 0.940 37.028 ( -0.364 0.364 0.000) 0.515 50.320 ( -2.583 2.583 0.000) 3.653 50.786 ( 21.765 -21.765 -0.000) 30.780 ======================= Grid point 498 (118/120) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 0.000 -0.000 -6.086) 6.086 1.678 ( 0.000 -0.000 -6.086) 6.086 2.110 ( -0.000 0.000 8.237) 8.237 2.285 ( 0.000 -0.000 -1.141) 1.141 2.285 ( 0.000 -0.000 -1.141) 1.141 2.973 ( -0.000 0.000 2.977) 2.977 2.973 ( -0.000 0.000 2.977) 2.977 3.314 ( -0.000 0.000 0.818) 0.818 3.448 ( -0.000 0.000 1.509) 1.509 3.448 ( -0.000 0.000 1.509) 1.509 3.719 ( 0.000 -0.000 -17.127) 17.127 4.009 ( -0.000 0.000 0.690) 0.690 4.618 ( -0.000 0.000 0.111) 0.111 4.618 ( -0.000 0.000 0.111) 0.111 5.124 ( -0.000 0.000 10.606) 10.606 5.945 ( 0.000 -0.000 -5.869) 5.869 18.570 ( -0.000 0.000 0.182) 0.182 18.837 ( 0.000 -0.000 -0.307) 0.307 35.627 ( -0.000 0.000 0.268) 0.268 35.627 ( -0.000 0.000 0.268) 0.268 36.231 ( -0.000 0.000 5.269) 5.269 37.012 ( 0.000 -0.000 -2.345) 2.345 50.326 ( 0.000 -0.000 -3.820) 3.820 50.326 ( 0.000 -0.000 -3.820) 3.820 ======================= Grid point 520 (119/120) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -0.000 0.769 0.000) 0.769 1.767 ( 0.000 -2.806 -0.000) 2.806 2.007 ( -0.000 1.762 0.000) 1.762 2.264 ( -0.000 3.489 0.000) 3.489 2.350 ( 0.000 -5.226 -0.000) 5.226 2.969 ( 0.000 -2.883 -0.000) 2.883 2.981 ( 0.000 -3.937 -0.000) 3.937 3.307 ( 0.000 -0.289 -0.000) 0.289 3.435 ( 0.000 -0.226 -0.000) 0.226 3.457 ( 0.000 -2.319 -0.000) 2.319 3.858 ( -0.000 4.842 0.000) 4.842 4.026 ( 0.000 -2.440 -0.000) 2.440 4.582 ( -0.000 3.647 0.000) 3.647 4.621 ( 0.000 -0.463 -0.000) 0.463 4.959 ( -0.000 4.567 0.000) 4.567 5.974 ( -0.000 3.057 0.000) 3.057 18.574 ( 0.000 -0.620 -0.000) 0.620 18.833 ( -0.000 0.724 0.000) 0.724 35.646 ( 0.000 -2.255 -0.000) 2.255 35.654 ( 0.000 -3.021 -0.000) 3.021 36.171 ( -0.000 0.699 0.000) 0.699 37.032 ( -0.000 0.388 0.000) 0.388 50.344 ( -0.000 2.190 0.000) 2.190 50.578 ( 0.000 -22.228 -0.000) 22.228 ======================= Grid point 585 (120/120) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -0.000 0.000 0.000) 0.000 1.740 ( -0.000 0.000 0.000) 0.000 2.025 ( -0.000 0.000 0.000) 0.000 2.297 ( -0.000 0.000 0.000) 0.000 2.297 ( -0.000 0.000 0.000) 0.000 2.942 ( -0.000 0.000 0.000) 0.000 2.942 ( -0.000 0.000 0.000) 0.000 3.306 ( -0.000 0.000 0.000) 0.000 3.433 ( -0.000 0.000 0.000) 0.000 3.433 ( -0.000 0.000 0.000) 0.000 3.906 ( -0.000 0.000 0.000) 0.000 4.002 ( -0.000 0.000 0.000) 0.000 4.617 ( -0.000 0.000 0.000) 0.000 4.617 ( -0.000 0.000 0.000) 0.000 5.003 ( 0.000 -0.000 -0.000) 0.000 6.004 ( -0.000 0.000 0.000) 0.000 18.569 ( -0.000 0.000 0.000) 0.000 18.840 ( -0.000 0.000 0.000) 0.000 35.624 ( -0.000 0.000 0.000) 0.000 35.624 ( -0.000 0.000 0.000) 0.000 36.178 ( -0.000 0.000 0.000) 0.000 37.036 ( -0.000 0.000 0.000) 0.000 50.364 ( -0.000 0.000 0.000) 0.000 50.364 ( -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 3/27216 10.0 437.081 437.081 405.489 0.000 -0.000 -0.000 3/27216 20.0 71.217 71.217 70.510 0.000 -0.000 -0.000 3/27216 30.0 22.894 22.894 22.968 0.000 -0.000 -0.000 3/27216 40.0 11.582 11.582 11.908 0.000 -0.000 -0.000 3/27216 50.0 7.497 7.497 7.810 0.000 -0.000 -0.000 3/27216 60.0 6.034 6.034 5.874 0.000 -0.000 -0.000 3/27216 70.0 7.614 7.614 5.108 0.000 -0.000 -0.000 3/27216 80.0 15.053 15.053 5.567 0.000 -0.000 -0.000 3/27216 90.0 27.783 27.783 6.975 0.000 -0.000 -0.000 3/27216 100.0 31.953 31.953 7.404 0.000 -0.000 -0.000 3/27216 110.0 26.572 26.572 6.347 0.000 -0.000 -0.000 3/27216 120.0 20.229 20.229 4.988 0.000 -0.000 -0.000 3/27216 130.0 15.093 15.093 3.918 0.000 -0.000 -0.000 3/27216 140.0 11.168 11.168 3.165 0.000 -0.000 -0.000 3/27216 150.0 8.295 8.295 2.644 0.000 -0.000 -0.000 3/27216 160.0 6.257 6.257 2.274 0.000 -0.000 -0.000 3/27216 170.0 4.829 4.829 2.004 0.000 -0.000 -0.000 3/27216 180.0 3.825 3.825 1.801 0.000 -0.000 -0.000 3/27216 190.0 3.113 3.113 1.642 0.000 -0.000 -0.000 3/27216 200.0 2.599 2.599 1.515 0.000 -0.000 -0.000 3/27216 210.0 2.220 2.220 1.411 0.000 -0.000 -0.000 3/27216 220.0 1.936 1.936 1.324 0.000 -0.000 -0.000 3/27216 230.0 1.718 1.718 1.250 0.000 -0.000 -0.000 3/27216 240.0 1.547 1.547 1.186 0.000 -0.000 -0.000 3/27216 250.0 1.410 1.410 1.131 0.000 -0.000 -0.000 3/27216 260.0 1.299 1.299 1.082 0.000 -0.000 -0.000 3/27216 270.0 1.207 1.207 1.039 0.000 -0.000 -0.000 3/27216 280.0 1.129 1.129 1.000 0.000 -0.000 -0.000 3/27216 290.0 1.063 1.063 0.966 0.000 -0.000 -0.000 3/27216 300.0 1.006 1.006 0.935 0.000 -0.000 -0.000 3/27216 310.0 0.957 0.957 0.907 0.000 -0.000 -0.000 3/27216 320.0 0.913 0.913 0.881 0.000 -0.000 -0.000 3/27216 330.0 0.874 0.874 0.858 0.000 -0.000 -0.000 3/27216 340.0 0.839 0.839 0.837 0.000 -0.000 -0.000 3/27216 350.0 0.808 0.808 0.818 0.000 -0.000 -0.000 3/27216 360.0 0.780 0.780 0.801 0.000 -0.000 -0.000 3/27216 370.0 0.754 0.754 0.785 0.000 -0.000 -0.000 3/27216 380.0 0.730 0.730 0.770 0.000 -0.000 -0.000 3/27216 390.0 0.708 0.708 0.757 0.000 -0.000 -0.000 3/27216 400.0 0.688 0.688 0.745 0.000 -0.000 -0.000 3/27216 410.0 0.670 0.670 0.734 0.000 -0.000 -0.000 3/27216 420.0 0.652 0.652 0.723 0.000 -0.000 -0.000 3/27216 430.0 0.636 0.636 0.714 0.000 -0.000 -0.000 3/27216 440.0 0.621 0.621 0.705 0.000 -0.000 -0.000 3/27216 450.0 0.607 0.607 0.697 0.000 -0.000 -0.000 3/27216 460.0 0.594 0.594 0.689 0.000 -0.000 -0.000 3/27216 470.0 0.581 0.581 0.682 0.000 -0.000 -0.000 3/27216 480.0 0.569 0.569 0.676 0.000 -0.000 -0.000 3/27216 490.0 0.558 0.558 0.670 0.000 -0.000 -0.000 3/27216 500.0 0.547 0.547 0.664 0.000 -0.000 -0.000 3/27216 510.0 0.537 0.537 0.658 0.000 -0.000 -0.000 3/27216 520.0 0.528 0.528 0.653 0.000 -0.000 -0.000 3/27216 530.0 0.518 0.518 0.648 0.000 -0.000 -0.000 3/27216 540.0 0.510 0.510 0.644 0.000 -0.000 -0.000 3/27216 550.0 0.501 0.501 0.639 0.000 -0.000 -0.000 3/27216 560.0 0.493 0.493 0.635 0.000 -0.000 -0.000 3/27216 570.0 0.486 0.486 0.631 0.000 -0.000 -0.000 3/27216 580.0 0.478 0.478 0.627 0.000 -0.000 -0.000 3/27216 590.0 0.471 0.471 0.624 0.000 -0.000 -0.000 3/27216 600.0 0.464 0.464 0.620 0.000 -0.000 -0.000 3/27216 610.0 0.458 0.458 0.617 0.000 -0.000 -0.000 3/27216 620.0 0.451 0.451 0.613 0.000 -0.000 -0.000 3/27216 630.0 0.445 0.445 0.610 0.000 -0.000 -0.000 3/27216 640.0 0.439 0.439 0.607 0.000 -0.000 -0.000 3/27216 650.0 0.434 0.434 0.603 0.000 -0.000 -0.000 3/27216 660.0 0.428 0.428 0.600 0.000 -0.000 -0.000 3/27216 670.0 0.423 0.423 0.597 0.000 -0.000 -0.000 3/27216 680.0 0.417 0.417 0.594 0.000 -0.000 -0.000 3/27216 690.0 0.412 0.412 0.591 0.000 -0.000 -0.000 3/27216 700.0 0.407 0.407 0.589 0.000 -0.000 -0.000 3/27216 710.0 0.403 0.403 0.586 0.000 -0.000 -0.000 3/27216 720.0 0.398 0.398 0.583 0.000 -0.000 -0.000 3/27216 730.0 0.393 0.393 0.580 0.000 -0.000 -0.000 3/27216 740.0 0.389 0.389 0.577 0.000 -0.000 -0.000 3/27216 750.0 0.385 0.385 0.575 0.000 -0.000 -0.000 3/27216 760.0 0.381 0.381 0.572 0.000 -0.000 -0.000 3/27216 770.0 0.377 0.377 0.569 0.000 -0.000 -0.000 3/27216 780.0 0.373 0.373 0.566 0.000 -0.000 -0.000 3/27216 790.0 0.369 0.369 0.564 0.000 -0.000 -0.000 3/27216 800.0 0.365 0.365 0.561 0.000 -0.000 -0.000 3/27216 810.0 0.361 0.361 0.559 0.000 -0.000 -0.000 3/27216 820.0 0.357 0.357 0.556 0.000 -0.000 -0.000 3/27216 830.0 0.354 0.354 0.553 0.000 -0.000 -0.000 3/27216 840.0 0.350 0.350 0.551 0.000 -0.000 -0.000 3/27216 850.0 0.347 0.347 0.548 0.000 -0.000 -0.000 3/27216 860.0 0.344 0.344 0.546 0.000 -0.000 -0.000 3/27216 870.0 0.340 0.340 0.543 0.000 -0.000 -0.000 3/27216 880.0 0.337 0.337 0.541 0.000 -0.000 -0.000 3/27216 890.0 0.334 0.334 0.538 0.000 -0.000 -0.000 3/27216 900.0 0.331 0.331 0.536 0.000 -0.000 -0.000 3/27216 910.0 0.328 0.328 0.533 0.000 -0.000 -0.000 3/27216 920.0 0.325 0.325 0.531 0.000 -0.000 -0.000 3/27216 930.0 0.322 0.322 0.528 0.000 -0.000 -0.000 3/27216 940.0 0.319 0.319 0.526 0.000 -0.000 -0.000 3/27216 950.0 0.316 0.316 0.523 0.000 -0.000 -0.000 3/27216 960.0 0.314 0.314 0.521 0.000 -0.000 -0.000 3/27216 970.0 0.311 0.311 0.518 0.000 -0.000 -0.000 3/27216 980.0 0.308 0.308 0.516 0.000 -0.000 -0.000 3/27216 990.0 0.306 0.306 0.514 0.000 -0.000 -0.000 3/27216 1000.0 0.303 0.303 0.511 0.000 -0.000 -0.000 3/27216 Thermal conductivity related properties were written into "kappa-m19126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:43:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|