----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:23:03]------------------------- Compiled with OpenMP support (max 48 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: [3 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.392020465000000 -6.077635065000000 0.000000000000000 b 2.392020465000000 6.077635065000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.032088329999998 Atomic positions (fractional): *1 O 0.39132482449307 0.60867517550693 0.50464772456475 15.999 2 O 0.60867517550693 0.39132482449307 0.49535227543525 15.999 3 O 0.39132482449307 0.60867517550693 0.99535227543525 15.999 4 O 0.60867517550693 0.39132482449307 0.00464772456475 15.999 *5 Rb 0.80313229841293 0.19686770158707 0.75000000000000 85.468 6 Rb 0.19686770158707 0.80313229841293 0.25000000000000 85.468 *7 Au 0.49753356375993 0.50246643624007 0.25000000000000 196.967 8 Au 0.50246643624007 0.49753356375993 0.75000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.784040930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.155270130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.032088329999999 Atomic positions (fractional): *1 O 0.00000000000000 0.60867517550693 0.50464772456475 15.999 > 1 2 O 0.50000000000000 0.89132482449307 0.49535227543525 15.999 > 2 3 O 0.00000000000000 0.60867517550693 0.99535227543525 15.999 > 3 4 O 0.50000000000000 0.89132482449307 0.00464772456475 15.999 > 4 5 O 0.50000000000000 0.10867517550693 0.50464772456475 15.999 > 1 6 O 0.00000000000000 0.39132482449307 0.49535227543525 15.999 > 2 7 O 0.50000000000000 0.10867517550693 0.99535227543525 15.999 > 3 8 O 0.00000000000000 0.39132482449307 0.00464772456475 15.999 > 4 *9 Rb 0.50000000000000 0.69686770158707 0.75000000000000 85.468 > 5 10 Rb 0.00000000000000 0.80313229841293 0.25000000000000 85.468 > 6 11 Rb 0.00000000000000 0.19686770158707 0.75000000000000 85.468 > 5 12 Rb 0.50000000000000 0.30313229841293 0.25000000000000 85.468 > 6 *13 Au 0.00000000000000 0.50246643624007 0.25000000000000 196.967 > 7 14 Au 0.50000000000000 0.99753356375993 0.75000000000000 196.967 > 8 15 Au 0.50000000000000 0.00246643624007 0.25000000000000 196.967 > 7 16 Au 0.00000000000000 0.49753356375993 0.75000000000000 196.967 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.352122789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.155270130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.096264989999995 Atomic positions (fractional): *1 O 0.00000000000000 0.60867517550693 0.16821590818825 15.999 > 1 2 O 0.33333333333333 0.60867517550693 0.16821590818825 15.999 > 1 3 O 0.66666666666667 0.60867517550693 0.16821590818825 15.999 > 1 4 O 0.00000000000000 0.60867517550693 0.50154924152158 15.999 > 1 5 O 0.33333333333333 0.60867517550693 0.50154924152158 15.999 > 1 6 O 0.66666666666667 0.60867517550693 0.50154924152158 15.999 > 1 7 O 0.00000000000000 0.60867517550693 0.83488257485492 15.999 > 1 8 O 0.33333333333333 0.60867517550693 0.83488257485492 15.999 > 1 9 O 0.66666666666667 0.60867517550693 0.83488257485492 15.999 > 1 10 O 0.16666666666667 0.89132482449307 0.16511742514508 15.999 > 2 11 O 0.50000000000000 0.89132482449307 0.16511742514508 15.999 > 2 12 O 0.83333333333333 0.89132482449307 0.16511742514508 15.999 > 2 13 O 0.16666666666667 0.89132482449307 0.49845075847842 15.999 > 2 14 O 0.50000000000000 0.89132482449307 0.49845075847842 15.999 > 2 15 O 0.83333333333333 0.89132482449307 0.49845075847842 15.999 > 2 16 O 0.16666666666667 0.89132482449307 0.83178409181175 15.999 > 2 17 O 0.50000000000000 0.89132482449307 0.83178409181175 15.999 > 2 18 O 0.83333333333333 0.89132482449307 0.83178409181175 15.999 > 2 19 O 0.00000000000000 0.60867517550693 0.33178409181175 15.999 > 3 20 O 0.33333333333333 0.60867517550693 0.33178409181175 15.999 > 3 21 O 0.66666666666667 0.60867517550693 0.33178409181175 15.999 > 3 22 O 0.00000000000000 0.60867517550693 0.66511742514508 15.999 > 3 23 O 0.33333333333333 0.60867517550693 0.66511742514508 15.999 > 3 24 O 0.66666666666667 0.60867517550693 0.66511742514508 15.999 > 3 25 O 0.00000000000000 0.60867517550693 0.99845075847842 15.999 > 3 26 O 0.33333333333333 0.60867517550693 0.99845075847842 15.999 > 3 27 O 0.66666666666667 0.60867517550693 0.99845075847842 15.999 > 3 28 O 0.16666666666667 0.89132482449307 0.00154924152158 15.999 > 4 29 O 0.50000000000000 0.89132482449307 0.00154924152158 15.999 > 4 30 O 0.83333333333333 0.89132482449307 0.00154924152158 15.999 > 4 31 O 0.16666666666667 0.89132482449307 0.33488257485492 15.999 > 4 32 O 0.50000000000000 0.89132482449307 0.33488257485492 15.999 > 4 33 O 0.83333333333333 0.89132482449307 0.33488257485492 15.999 > 4 34 O 0.16666666666667 0.89132482449307 0.66821590818825 15.999 > 4 35 O 0.50000000000000 0.89132482449307 0.66821590818825 15.999 > 4 36 O 0.83333333333333 0.89132482449307 0.66821590818825 15.999 > 4 37 O 0.16666666666667 0.10867517550693 0.16821590818825 15.999 > 1 38 O 0.50000000000000 0.10867517550693 0.16821590818825 15.999 > 1 39 O 0.83333333333333 0.10867517550693 0.16821590818825 15.999 > 1 40 O 0.16666666666667 0.10867517550693 0.50154924152158 15.999 > 1 41 O 0.50000000000000 0.10867517550693 0.50154924152158 15.999 > 1 42 O 0.83333333333333 0.10867517550693 0.50154924152158 15.999 > 1 43 O 0.16666666666667 0.10867517550693 0.83488257485492 15.999 > 1 44 O 0.50000000000000 0.10867517550693 0.83488257485492 15.999 > 1 45 O 0.83333333333333 0.10867517550693 0.83488257485492 15.999 > 1 46 O 0.00000000000000 0.39132482449307 0.16511742514508 15.999 > 2 47 O 0.33333333333333 0.39132482449307 0.16511742514508 15.999 > 2 48 O 0.66666666666667 0.39132482449307 0.16511742514508 15.999 > 2 49 O 0.00000000000000 0.39132482449307 0.49845075847842 15.999 > 2 50 O 0.33333333333333 0.39132482449307 0.49845075847842 15.999 > 2 51 O 0.66666666666667 0.39132482449307 0.49845075847842 15.999 > 2 52 O 0.00000000000000 0.39132482449307 0.83178409181175 15.999 > 2 53 O 0.33333333333333 0.39132482449307 0.83178409181175 15.999 > 2 54 O 0.66666666666667 0.39132482449307 0.83178409181175 15.999 > 2 55 O 0.16666666666667 0.10867517550693 0.33178409181175 15.999 > 3 56 O 0.50000000000000 0.10867517550693 0.33178409181175 15.999 > 3 57 O 0.83333333333333 0.10867517550693 0.33178409181175 15.999 > 3 58 O 0.16666666666667 0.10867517550693 0.66511742514508 15.999 > 3 59 O 0.50000000000000 0.10867517550693 0.66511742514508 15.999 > 3 60 O 0.83333333333333 0.10867517550693 0.66511742514508 15.999 > 3 61 O 0.16666666666667 0.10867517550693 0.99845075847842 15.999 > 3 62 O 0.50000000000000 0.10867517550693 0.99845075847842 15.999 > 3 63 O 0.83333333333333 0.10867517550693 0.99845075847842 15.999 > 3 64 O 0.00000000000000 0.39132482449307 0.00154924152158 15.999 > 4 65 O 0.33333333333333 0.39132482449307 0.00154924152158 15.999 > 4 66 O 0.66666666666667 0.39132482449307 0.00154924152158 15.999 > 4 67 O 0.00000000000000 0.39132482449307 0.33488257485492 15.999 > 4 68 O 0.33333333333333 0.39132482449307 0.33488257485492 15.999 > 4 69 O 0.66666666666667 0.39132482449307 0.33488257485492 15.999 > 4 70 O 0.00000000000000 0.39132482449307 0.66821590818825 15.999 > 4 71 O 0.33333333333333 0.39132482449307 0.66821590818825 15.999 > 4 72 O 0.66666666666667 0.39132482449307 0.66821590818825 15.999 > 4 *73 Rb 0.16666666666667 0.69686770158707 0.25000000000000 85.468 > 5 74 Rb 0.50000000000000 0.69686770158707 0.25000000000000 85.468 > 5 75 Rb 0.83333333333333 0.69686770158707 0.25000000000000 85.468 > 5 76 Rb 0.16666666666667 0.69686770158707 0.58333333333333 85.468 > 5 77 Rb 0.50000000000000 0.69686770158707 0.58333333333333 85.468 > 5 78 Rb 0.83333333333333 0.69686770158707 0.58333333333333 85.468 > 5 79 Rb 0.16666666666667 0.69686770158707 0.91666666666667 85.468 > 5 80 Rb 0.50000000000000 0.69686770158707 0.91666666666667 85.468 > 5 81 Rb 0.83333333333333 0.69686770158707 0.91666666666667 85.468 > 5 82 Rb 0.00000000000000 0.80313229841293 0.08333333333333 85.468 > 6 83 Rb 0.33333333333333 0.80313229841293 0.08333333333333 85.468 > 6 84 Rb 0.66666666666667 0.80313229841293 0.08333333333333 85.468 > 6 85 Rb 0.00000000000000 0.80313229841293 0.41666666666667 85.468 > 6 86 Rb 0.33333333333333 0.80313229841293 0.41666666666667 85.468 > 6 87 Rb 0.66666666666667 0.80313229841293 0.41666666666667 85.468 > 6 88 Rb 0.00000000000000 0.80313229841293 0.75000000000000 85.468 > 6 89 Rb 0.33333333333333 0.80313229841293 0.75000000000000 85.468 > 6 90 Rb 0.66666666666667 0.80313229841293 0.75000000000000 85.468 > 6 91 Rb 0.00000000000000 0.19686770158707 0.25000000000000 85.468 > 5 92 Rb 0.33333333333333 0.19686770158707 0.25000000000000 85.468 > 5 93 Rb 0.66666666666667 0.19686770158707 0.25000000000000 85.468 > 5 94 Rb 0.00000000000000 0.19686770158707 0.58333333333333 85.468 > 5 95 Rb 0.33333333333333 0.19686770158707 0.58333333333333 85.468 > 5 96 Rb 0.66666666666667 0.19686770158707 0.58333333333333 85.468 > 5 97 Rb 0.00000000000000 0.19686770158707 0.91666666666667 85.468 > 5 98 Rb 0.33333333333333 0.19686770158707 0.91666666666667 85.468 > 5 99 Rb 0.66666666666667 0.19686770158707 0.91666666666667 85.468 > 5 100 Rb 0.16666666666667 0.30313229841293 0.08333333333333 85.468 > 6 101 Rb 0.50000000000000 0.30313229841293 0.08333333333333 85.468 > 6 102 Rb 0.83333333333333 0.30313229841293 0.08333333333333 85.468 > 6 103 Rb 0.16666666666667 0.30313229841293 0.41666666666667 85.468 > 6 104 Rb 0.50000000000000 0.30313229841293 0.41666666666667 85.468 > 6 105 Rb 0.83333333333333 0.30313229841293 0.41666666666667 85.468 > 6 106 Rb 0.16666666666667 0.30313229841293 0.75000000000000 85.468 > 6 107 Rb 0.50000000000000 0.30313229841293 0.75000000000000 85.468 > 6 108 Rb 0.83333333333333 0.30313229841293 0.75000000000000 85.468 > 6 *109 Au 0.00000000000000 0.50246643624007 0.08333333333333 196.967 > 7 110 Au 0.33333333333333 0.50246643624007 0.08333333333333 196.967 > 7 111 Au 0.66666666666667 0.50246643624007 0.08333333333333 196.967 > 7 112 Au 0.00000000000000 0.50246643624007 0.41666666666667 196.967 > 7 113 Au 0.33333333333333 0.50246643624007 0.41666666666667 196.967 > 7 114 Au 0.66666666666667 0.50246643624007 0.41666666666667 196.967 > 7 115 Au 0.00000000000000 0.50246643624007 0.75000000000000 196.967 > 7 116 Au 0.33333333333333 0.50246643624007 0.75000000000000 196.967 > 7 117 Au 0.66666666666667 0.50246643624007 0.75000000000000 196.967 > 7 118 Au 0.16666666666667 0.99753356375993 0.25000000000000 196.967 > 8 119 Au 0.50000000000000 0.99753356375993 0.25000000000000 196.967 > 8 120 Au 0.83333333333333 0.99753356375993 0.25000000000000 196.967 > 8 121 Au 0.16666666666667 0.99753356375993 0.58333333333333 196.967 > 8 122 Au 0.50000000000000 0.99753356375993 0.58333333333333 196.967 > 8 123 Au 0.83333333333333 0.99753356375993 0.58333333333333 196.967 > 8 124 Au 0.16666666666667 0.99753356375993 0.91666666666667 196.967 > 8 125 Au 0.50000000000000 0.99753356375993 0.91666666666667 196.967 > 8 126 Au 0.83333333333333 0.99753356375993 0.91666666666667 196.967 > 8 127 Au 0.16666666666667 0.00246643624007 0.08333333333333 196.967 > 7 128 Au 0.50000000000000 0.00246643624007 0.08333333333333 196.967 > 7 129 Au 0.83333333333333 0.00246643624007 0.08333333333333 196.967 > 7 130 Au 0.16666666666667 0.00246643624007 0.41666666666667 196.967 > 7 131 Au 0.50000000000000 0.00246643624007 0.41666666666667 196.967 > 7 132 Au 0.83333333333333 0.00246643624007 0.41666666666667 196.967 > 7 133 Au 0.16666666666667 0.00246643624007 0.75000000000000 196.967 > 7 134 Au 0.50000000000000 0.00246643624007 0.75000000000000 196.967 > 7 135 Au 0.83333333333333 0.00246643624007 0.75000000000000 196.967 > 7 136 Au 0.00000000000000 0.49753356375993 0.25000000000000 196.967 > 8 137 Au 0.33333333333333 0.49753356375993 0.25000000000000 196.967 > 8 138 Au 0.66666666666667 0.49753356375993 0.25000000000000 196.967 > 8 139 Au 0.00000000000000 0.49753356375993 0.58333333333333 196.967 > 8 140 Au 0.33333333333333 0.49753356375993 0.58333333333333 196.967 > 8 141 Au 0.66666666666667 0.49753356375993 0.58333333333333 196.967 > 8 142 Au 0.00000000000000 0.49753356375993 0.91666666666667 196.967 > 8 143 Au 0.33333333333333 0.49753356375993 0.91666666666667 196.967 > 8 144 Au 0.66666666666667 0.49753356375993 0.91666666666667 196.967 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3894204 0.0000000 0.0000000 0.0000000 2.9917605 0.0000000 0.0000000 0.0000000 4.9098114 -------------------------- Born effective charges -------------------------- 1 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 -0.0252304 0.0000000 0.0673925 -2.9027491 2 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 -0.0252304 0.0000000 0.0673925 -2.9027491 3 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 0.0252304 0.0000000 -0.0673925 -2.9027491 4 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 0.0252304 0.0000000 -0.0673925 -2.9027491 5 Rb 1.2215981 0.0000000 0.0000000 0.0000000 1.4940208 0.0000000 0.0000000 0.0000000 1.0625945 6 Rb 1.2215981 0.0000000 0.0000000 0.0000000 1.4940208 0.0000000 0.0000000 0.0000000 1.0625945 7 Au -0.1426696 0.0000000 0.0000000 0.0000000 1.0831504 0.0000000 0.0000000 0.0000000 4.7429037 8 Au -0.1426696 0.0000000 0.0000000 0.0000000 1.0831504 0.0000000 0.0000000 0.0000000 4.7429037 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 776 Number of blocks in projector: 776 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 88 Use standard eigh solver. Tree of FC basis block matrices: - (776, 765), data: False |-- (88, 88), data: True |-- (104, 104), data: True |-- (136, 133), data: True |-- (136, 133), data: True |-- (136, 133), data: True |-- (176, 174), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.014 Solver_block: 100 / 160 - Time: 0.378 Solver_block: 160 / 160 - Time: 0.273 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.692 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 776 Number of blocks in projector: 776 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 88 Use standard eigh solver. Tree of FC basis block matrices: - (776, 765), data: False |-- (88, 88), data: True |-- (104, 104), data: True |-- (136, 133), data: True |-- (136, 133), data: True |-- (136, 133), data: True |-- (176, 174), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:23:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:23:14]------------------------- Compiled with OpenMP support (max 48 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): [3 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.392020465000000 -6.077635065000000 0.000000000000000 b 2.392020465000000 6.077635065000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.032088329999998 Atomic positions (fractional): 1 O 0.39132482449307 0.60867517550693 0.50464772456475 15.999 2 O 0.60867517550693 0.39132482449307 0.49535227543525 15.999 3 O 0.39132482449307 0.60867517550693 0.99535227543525 15.999 4 O 0.60867517550693 0.39132482449307 0.00464772456475 15.999 5 Rb 0.80313229841293 0.19686770158707 0.75000000000000 85.468 6 Rb 0.19686770158707 0.80313229841293 0.25000000000000 85.468 7 Au 0.49753356375993 0.50246643624007 0.25000000000000 196.967 8 Au 0.50246643624007 0.49753356375993 0.75000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.352122789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.155270130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.096264989999995 Atomic positions (fractional): 1 O 0.00000000000000 0.60867517550693 0.16821590818825 15.999 > 1 2 O 0.33333333333333 0.60867517550693 0.16821590818825 15.999 > 1 3 O 0.66666666666667 0.60867517550693 0.16821590818825 15.999 > 1 4 O 0.00000000000000 0.60867517550693 0.50154924152158 15.999 > 1 5 O 0.33333333333333 0.60867517550693 0.50154924152158 15.999 > 1 6 O 0.66666666666667 0.60867517550693 0.50154924152158 15.999 > 1 7 O 0.00000000000000 0.60867517550693 0.83488257485492 15.999 > 1 8 O 0.33333333333333 0.60867517550693 0.83488257485492 15.999 > 1 9 O 0.66666666666667 0.60867517550693 0.83488257485492 15.999 > 1 10 O 0.16666666666667 0.89132482449307 0.16511742514508 15.999 > 10 11 O 0.50000000000000 0.89132482449307 0.16511742514508 15.999 > 10 12 O 0.83333333333333 0.89132482449307 0.16511742514508 15.999 > 10 13 O 0.16666666666667 0.89132482449307 0.49845075847842 15.999 > 10 14 O 0.50000000000000 0.89132482449307 0.49845075847842 15.999 > 10 15 O 0.83333333333333 0.89132482449307 0.49845075847842 15.999 > 10 16 O 0.16666666666667 0.89132482449307 0.83178409181175 15.999 > 10 17 O 0.50000000000000 0.89132482449307 0.83178409181175 15.999 > 10 18 O 0.83333333333333 0.89132482449307 0.83178409181175 15.999 > 10 19 O 0.00000000000000 0.60867517550693 0.33178409181175 15.999 > 19 20 O 0.33333333333333 0.60867517550693 0.33178409181175 15.999 > 19 21 O 0.66666666666667 0.60867517550693 0.33178409181175 15.999 > 19 22 O 0.00000000000000 0.60867517550693 0.66511742514508 15.999 > 19 23 O 0.33333333333333 0.60867517550693 0.66511742514508 15.999 > 19 24 O 0.66666666666667 0.60867517550693 0.66511742514508 15.999 > 19 25 O 0.00000000000000 0.60867517550693 0.99845075847842 15.999 > 19 26 O 0.33333333333333 0.60867517550693 0.99845075847842 15.999 > 19 27 O 0.66666666666667 0.60867517550693 0.99845075847842 15.999 > 19 28 O 0.16666666666667 0.89132482449307 0.00154924152158 15.999 > 28 29 O 0.50000000000000 0.89132482449307 0.00154924152158 15.999 > 28 30 O 0.83333333333333 0.89132482449307 0.00154924152158 15.999 > 28 31 O 0.16666666666667 0.89132482449307 0.33488257485492 15.999 > 28 32 O 0.50000000000000 0.89132482449307 0.33488257485492 15.999 > 28 33 O 0.83333333333333 0.89132482449307 0.33488257485492 15.999 > 28 34 O 0.16666666666667 0.89132482449307 0.66821590818825 15.999 > 28 35 O 0.50000000000000 0.89132482449307 0.66821590818825 15.999 > 28 36 O 0.83333333333333 0.89132482449307 0.66821590818825 15.999 > 28 37 O 0.16666666666667 0.10867517550693 0.16821590818825 15.999 > 1 38 O 0.50000000000000 0.10867517550693 0.16821590818825 15.999 > 1 39 O 0.83333333333333 0.10867517550693 0.16821590818825 15.999 > 1 40 O 0.16666666666667 0.10867517550693 0.50154924152158 15.999 > 1 41 O 0.50000000000000 0.10867517550693 0.50154924152158 15.999 > 1 42 O 0.83333333333333 0.10867517550693 0.50154924152158 15.999 > 1 43 O 0.16666666666667 0.10867517550693 0.83488257485492 15.999 > 1 44 O 0.50000000000000 0.10867517550693 0.83488257485492 15.999 > 1 45 O 0.83333333333333 0.10867517550693 0.83488257485492 15.999 > 1 46 O 0.00000000000000 0.39132482449307 0.16511742514508 15.999 > 10 47 O 0.33333333333333 0.39132482449307 0.16511742514508 15.999 > 10 48 O 0.66666666666667 0.39132482449307 0.16511742514508 15.999 > 10 49 O 0.00000000000000 0.39132482449307 0.49845075847842 15.999 > 10 50 O 0.33333333333333 0.39132482449307 0.49845075847842 15.999 > 10 51 O 0.66666666666667 0.39132482449307 0.49845075847842 15.999 > 10 52 O 0.00000000000000 0.39132482449307 0.83178409181175 15.999 > 10 53 O 0.33333333333333 0.39132482449307 0.83178409181175 15.999 > 10 54 O 0.66666666666667 0.39132482449307 0.83178409181175 15.999 > 10 55 O 0.16666666666667 0.10867517550693 0.33178409181175 15.999 > 19 56 O 0.50000000000000 0.10867517550693 0.33178409181175 15.999 > 19 57 O 0.83333333333333 0.10867517550693 0.33178409181175 15.999 > 19 58 O 0.16666666666667 0.10867517550693 0.66511742514508 15.999 > 19 59 O 0.50000000000000 0.10867517550693 0.66511742514508 15.999 > 19 60 O 0.83333333333333 0.10867517550693 0.66511742514508 15.999 > 19 61 O 0.16666666666667 0.10867517550693 0.99845075847842 15.999 > 19 62 O 0.50000000000000 0.10867517550693 0.99845075847842 15.999 > 19 63 O 0.83333333333333 0.10867517550693 0.99845075847842 15.999 > 19 64 O 0.00000000000000 0.39132482449307 0.00154924152158 15.999 > 28 65 O 0.33333333333333 0.39132482449307 0.00154924152158 15.999 > 28 66 O 0.66666666666667 0.39132482449307 0.00154924152158 15.999 > 28 67 O 0.00000000000000 0.39132482449307 0.33488257485492 15.999 > 28 68 O 0.33333333333333 0.39132482449307 0.33488257485492 15.999 > 28 69 O 0.66666666666667 0.39132482449307 0.33488257485492 15.999 > 28 70 O 0.00000000000000 0.39132482449307 0.66821590818825 15.999 > 28 71 O 0.33333333333333 0.39132482449307 0.66821590818825 15.999 > 28 72 O 0.66666666666667 0.39132482449307 0.66821590818825 15.999 > 28 73 Rb 0.16666666666667 0.69686770158707 0.25000000000000 85.468 > 73 74 Rb 0.50000000000000 0.69686770158707 0.25000000000000 85.468 > 73 75 Rb 0.83333333333333 0.69686770158707 0.25000000000000 85.468 > 73 76 Rb 0.16666666666667 0.69686770158707 0.58333333333333 85.468 > 73 77 Rb 0.50000000000000 0.69686770158707 0.58333333333333 85.468 > 73 78 Rb 0.83333333333333 0.69686770158707 0.58333333333333 85.468 > 73 79 Rb 0.16666666666667 0.69686770158707 0.91666666666667 85.468 > 73 80 Rb 0.50000000000000 0.69686770158707 0.91666666666667 85.468 > 73 81 Rb 0.83333333333333 0.69686770158707 0.91666666666667 85.468 > 73 82 Rb 0.00000000000000 0.80313229841293 0.08333333333333 85.468 > 82 83 Rb 0.33333333333333 0.80313229841293 0.08333333333333 85.468 > 82 84 Rb 0.66666666666667 0.80313229841293 0.08333333333333 85.468 > 82 85 Rb 0.00000000000000 0.80313229841293 0.41666666666667 85.468 > 82 86 Rb 0.33333333333333 0.80313229841293 0.41666666666667 85.468 > 82 87 Rb 0.66666666666667 0.80313229841293 0.41666666666667 85.468 > 82 88 Rb 0.00000000000000 0.80313229841293 0.75000000000000 85.468 > 82 89 Rb 0.33333333333333 0.80313229841293 0.75000000000000 85.468 > 82 90 Rb 0.66666666666667 0.80313229841293 0.75000000000000 85.468 > 82 91 Rb 0.00000000000000 0.19686770158707 0.25000000000000 85.468 > 73 92 Rb 0.33333333333333 0.19686770158707 0.25000000000000 85.468 > 73 93 Rb 0.66666666666667 0.19686770158707 0.25000000000000 85.468 > 73 94 Rb 0.00000000000000 0.19686770158707 0.58333333333333 85.468 > 73 95 Rb 0.33333333333333 0.19686770158707 0.58333333333333 85.468 > 73 96 Rb 0.66666666666667 0.19686770158707 0.58333333333333 85.468 > 73 97 Rb 0.00000000000000 0.19686770158707 0.91666666666667 85.468 > 73 98 Rb 0.33333333333333 0.19686770158707 0.91666666666667 85.468 > 73 99 Rb 0.66666666666667 0.19686770158707 0.91666666666667 85.468 > 73 100 Rb 0.16666666666667 0.30313229841293 0.08333333333333 85.468 > 82 101 Rb 0.50000000000000 0.30313229841293 0.08333333333333 85.468 > 82 102 Rb 0.83333333333333 0.30313229841293 0.08333333333333 85.468 > 82 103 Rb 0.16666666666667 0.30313229841293 0.41666666666667 85.468 > 82 104 Rb 0.50000000000000 0.30313229841293 0.41666666666667 85.468 > 82 105 Rb 0.83333333333333 0.30313229841293 0.41666666666667 85.468 > 82 106 Rb 0.16666666666667 0.30313229841293 0.75000000000000 85.468 > 82 107 Rb 0.50000000000000 0.30313229841293 0.75000000000000 85.468 > 82 108 Rb 0.83333333333333 0.30313229841293 0.75000000000000 85.468 > 82 109 Au 0.00000000000000 0.50246643624007 0.08333333333333 196.967 > 109 110 Au 0.33333333333333 0.50246643624007 0.08333333333333 196.967 > 109 111 Au 0.66666666666667 0.50246643624007 0.08333333333333 196.967 > 109 112 Au 0.00000000000000 0.50246643624007 0.41666666666667 196.967 > 109 113 Au 0.33333333333333 0.50246643624007 0.41666666666667 196.967 > 109 114 Au 0.66666666666667 0.50246643624007 0.41666666666667 196.967 > 109 115 Au 0.00000000000000 0.50246643624007 0.75000000000000 196.967 > 109 116 Au 0.33333333333333 0.50246643624007 0.75000000000000 196.967 > 109 117 Au 0.66666666666667 0.50246643624007 0.75000000000000 196.967 > 109 118 Au 0.16666666666667 0.99753356375993 0.25000000000000 196.967 > 118 119 Au 0.50000000000000 0.99753356375993 0.25000000000000 196.967 > 118 120 Au 0.83333333333333 0.99753356375993 0.25000000000000 196.967 > 118 121 Au 0.16666666666667 0.99753356375993 0.58333333333333 196.967 > 118 122 Au 0.50000000000000 0.99753356375993 0.58333333333333 196.967 > 118 123 Au 0.83333333333333 0.99753356375993 0.58333333333333 196.967 > 118 124 Au 0.16666666666667 0.99753356375993 0.91666666666667 196.967 > 118 125 Au 0.50000000000000 0.99753356375993 0.91666666666667 196.967 > 118 126 Au 0.83333333333333 0.99753356375993 0.91666666666667 196.967 > 118 127 Au 0.16666666666667 0.00246643624007 0.08333333333333 196.967 > 109 128 Au 0.50000000000000 0.00246643624007 0.08333333333333 196.967 > 109 129 Au 0.83333333333333 0.00246643624007 0.08333333333333 196.967 > 109 130 Au 0.16666666666667 0.00246643624007 0.41666666666667 196.967 > 109 131 Au 0.50000000000000 0.00246643624007 0.41666666666667 196.967 > 109 132 Au 0.83333333333333 0.00246643624007 0.41666666666667 196.967 > 109 133 Au 0.16666666666667 0.00246643624007 0.75000000000000 196.967 > 109 134 Au 0.50000000000000 0.00246643624007 0.75000000000000 196.967 > 109 135 Au 0.83333333333333 0.00246643624007 0.75000000000000 196.967 > 109 136 Au 0.00000000000000 0.49753356375993 0.25000000000000 196.967 > 118 137 Au 0.33333333333333 0.49753356375993 0.25000000000000 196.967 > 118 138 Au 0.66666666666667 0.49753356375993 0.25000000000000 196.967 > 118 139 Au 0.00000000000000 0.49753356375993 0.58333333333333 196.967 > 118 140 Au 0.33333333333333 0.49753356375993 0.58333333333333 196.967 > 118 141 Au 0.66666666666667 0.49753356375993 0.58333333333333 196.967 > 118 142 Au 0.00000000000000 0.49753356375993 0.91666666666667 196.967 > 118 143 Au 0.33333333333333 0.49753356375993 0.91666666666667 196.967 > 118 144 Au 0.66666666666667 0.49753356375993 0.91666666666667 196.967 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3894204 0.0000000 0.0000000 0.0000000 2.9917605 0.0000000 0.0000000 0.0000000 4.9098114 -------------------------- Born effective charges -------------------------- 1 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 -0.0252304 0.0000000 0.0673925 -2.9027491 2 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 -0.0252304 0.0000000 0.0673925 -2.9027491 3 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 0.0252304 0.0000000 -0.0673925 -2.9027491 4 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 0.0252304 0.0000000 -0.0673925 -2.9027491 5 Rb 1.2215981 0.0000000 0.0000000 0.0000000 1.4940208 0.0000000 0.0000000 0.0000000 1.0625945 6 Rb 1.2215981 0.0000000 0.0000000 0.0000000 1.4940208 0.0000000 0.0000000 0.0000000 1.0625945 7 Au -0.1426696 0.0000000 0.0000000 0.0000000 1.0831504 0.0000000 0.0000000 0.0000000 4.7429037 8 Au -0.1426696 0.0000000 0.0000000 0.0000000 1.0831504 0.0000000 0.0000000 0.0000000 4.7429037 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:23:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:23:29]------------------------- Compiled with OpenMP support (max 48 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): [3 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.392020465000000 -6.077635065000000 0.000000000000000 b 2.392020465000000 6.077635065000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.032088329999998 Atomic positions (fractional): 1 O 0.39132482449307 0.60867517550693 0.50464772456475 15.999 2 O 0.60867517550693 0.39132482449307 0.49535227543525 15.999 3 O 0.39132482449307 0.60867517550693 0.99535227543525 15.999 4 O 0.60867517550693 0.39132482449307 0.00464772456475 15.999 5 Rb 0.80313229841293 0.19686770158707 0.75000000000000 85.468 6 Rb 0.19686770158707 0.80313229841293 0.25000000000000 85.468 7 Au 0.49753356375993 0.50246643624007 0.25000000000000 196.967 8 Au 0.50246643624007 0.49753356375993 0.75000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.352122789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.155270130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.096264989999995 Atomic positions (fractional): 1 O 0.00000000000000 0.60867517550693 0.16821590818825 15.999 > 1 2 O 0.33333333333333 0.60867517550693 0.16821590818825 15.999 > 1 3 O 0.66666666666667 0.60867517550693 0.16821590818825 15.999 > 1 4 O 0.00000000000000 0.60867517550693 0.50154924152158 15.999 > 1 5 O 0.33333333333333 0.60867517550693 0.50154924152158 15.999 > 1 6 O 0.66666666666667 0.60867517550693 0.50154924152158 15.999 > 1 7 O 0.00000000000000 0.60867517550693 0.83488257485492 15.999 > 1 8 O 0.33333333333333 0.60867517550693 0.83488257485492 15.999 > 1 9 O 0.66666666666667 0.60867517550693 0.83488257485492 15.999 > 1 10 O 0.16666666666667 0.89132482449307 0.16511742514508 15.999 > 10 11 O 0.50000000000000 0.89132482449307 0.16511742514508 15.999 > 10 12 O 0.83333333333333 0.89132482449307 0.16511742514508 15.999 > 10 13 O 0.16666666666667 0.89132482449307 0.49845075847842 15.999 > 10 14 O 0.50000000000000 0.89132482449307 0.49845075847842 15.999 > 10 15 O 0.83333333333333 0.89132482449307 0.49845075847842 15.999 > 10 16 O 0.16666666666667 0.89132482449307 0.83178409181175 15.999 > 10 17 O 0.50000000000000 0.89132482449307 0.83178409181175 15.999 > 10 18 O 0.83333333333333 0.89132482449307 0.83178409181175 15.999 > 10 19 O 0.00000000000000 0.60867517550693 0.33178409181175 15.999 > 19 20 O 0.33333333333333 0.60867517550693 0.33178409181175 15.999 > 19 21 O 0.66666666666667 0.60867517550693 0.33178409181175 15.999 > 19 22 O 0.00000000000000 0.60867517550693 0.66511742514508 15.999 > 19 23 O 0.33333333333333 0.60867517550693 0.66511742514508 15.999 > 19 24 O 0.66666666666667 0.60867517550693 0.66511742514508 15.999 > 19 25 O 0.00000000000000 0.60867517550693 0.99845075847842 15.999 > 19 26 O 0.33333333333333 0.60867517550693 0.99845075847842 15.999 > 19 27 O 0.66666666666667 0.60867517550693 0.99845075847842 15.999 > 19 28 O 0.16666666666667 0.89132482449307 0.00154924152158 15.999 > 28 29 O 0.50000000000000 0.89132482449307 0.00154924152158 15.999 > 28 30 O 0.83333333333333 0.89132482449307 0.00154924152158 15.999 > 28 31 O 0.16666666666667 0.89132482449307 0.33488257485492 15.999 > 28 32 O 0.50000000000000 0.89132482449307 0.33488257485492 15.999 > 28 33 O 0.83333333333333 0.89132482449307 0.33488257485492 15.999 > 28 34 O 0.16666666666667 0.89132482449307 0.66821590818825 15.999 > 28 35 O 0.50000000000000 0.89132482449307 0.66821590818825 15.999 > 28 36 O 0.83333333333333 0.89132482449307 0.66821590818825 15.999 > 28 37 O 0.16666666666667 0.10867517550693 0.16821590818825 15.999 > 1 38 O 0.50000000000000 0.10867517550693 0.16821590818825 15.999 > 1 39 O 0.83333333333333 0.10867517550693 0.16821590818825 15.999 > 1 40 O 0.16666666666667 0.10867517550693 0.50154924152158 15.999 > 1 41 O 0.50000000000000 0.10867517550693 0.50154924152158 15.999 > 1 42 O 0.83333333333333 0.10867517550693 0.50154924152158 15.999 > 1 43 O 0.16666666666667 0.10867517550693 0.83488257485492 15.999 > 1 44 O 0.50000000000000 0.10867517550693 0.83488257485492 15.999 > 1 45 O 0.83333333333333 0.10867517550693 0.83488257485492 15.999 > 1 46 O 0.00000000000000 0.39132482449307 0.16511742514508 15.999 > 10 47 O 0.33333333333333 0.39132482449307 0.16511742514508 15.999 > 10 48 O 0.66666666666667 0.39132482449307 0.16511742514508 15.999 > 10 49 O 0.00000000000000 0.39132482449307 0.49845075847842 15.999 > 10 50 O 0.33333333333333 0.39132482449307 0.49845075847842 15.999 > 10 51 O 0.66666666666667 0.39132482449307 0.49845075847842 15.999 > 10 52 O 0.00000000000000 0.39132482449307 0.83178409181175 15.999 > 10 53 O 0.33333333333333 0.39132482449307 0.83178409181175 15.999 > 10 54 O 0.66666666666667 0.39132482449307 0.83178409181175 15.999 > 10 55 O 0.16666666666667 0.10867517550693 0.33178409181175 15.999 > 19 56 O 0.50000000000000 0.10867517550693 0.33178409181175 15.999 > 19 57 O 0.83333333333333 0.10867517550693 0.33178409181175 15.999 > 19 58 O 0.16666666666667 0.10867517550693 0.66511742514508 15.999 > 19 59 O 0.50000000000000 0.10867517550693 0.66511742514508 15.999 > 19 60 O 0.83333333333333 0.10867517550693 0.66511742514508 15.999 > 19 61 O 0.16666666666667 0.10867517550693 0.99845075847842 15.999 > 19 62 O 0.50000000000000 0.10867517550693 0.99845075847842 15.999 > 19 63 O 0.83333333333333 0.10867517550693 0.99845075847842 15.999 > 19 64 O 0.00000000000000 0.39132482449307 0.00154924152158 15.999 > 28 65 O 0.33333333333333 0.39132482449307 0.00154924152158 15.999 > 28 66 O 0.66666666666667 0.39132482449307 0.00154924152158 15.999 > 28 67 O 0.00000000000000 0.39132482449307 0.33488257485492 15.999 > 28 68 O 0.33333333333333 0.39132482449307 0.33488257485492 15.999 > 28 69 O 0.66666666666667 0.39132482449307 0.33488257485492 15.999 > 28 70 O 0.00000000000000 0.39132482449307 0.66821590818825 15.999 > 28 71 O 0.33333333333333 0.39132482449307 0.66821590818825 15.999 > 28 72 O 0.66666666666667 0.39132482449307 0.66821590818825 15.999 > 28 73 Rb 0.16666666666667 0.69686770158707 0.25000000000000 85.468 > 73 74 Rb 0.50000000000000 0.69686770158707 0.25000000000000 85.468 > 73 75 Rb 0.83333333333333 0.69686770158707 0.25000000000000 85.468 > 73 76 Rb 0.16666666666667 0.69686770158707 0.58333333333333 85.468 > 73 77 Rb 0.50000000000000 0.69686770158707 0.58333333333333 85.468 > 73 78 Rb 0.83333333333333 0.69686770158707 0.58333333333333 85.468 > 73 79 Rb 0.16666666666667 0.69686770158707 0.91666666666667 85.468 > 73 80 Rb 0.50000000000000 0.69686770158707 0.91666666666667 85.468 > 73 81 Rb 0.83333333333333 0.69686770158707 0.91666666666667 85.468 > 73 82 Rb 0.00000000000000 0.80313229841293 0.08333333333333 85.468 > 82 83 Rb 0.33333333333333 0.80313229841293 0.08333333333333 85.468 > 82 84 Rb 0.66666666666667 0.80313229841293 0.08333333333333 85.468 > 82 85 Rb 0.00000000000000 0.80313229841293 0.41666666666667 85.468 > 82 86 Rb 0.33333333333333 0.80313229841293 0.41666666666667 85.468 > 82 87 Rb 0.66666666666667 0.80313229841293 0.41666666666667 85.468 > 82 88 Rb 0.00000000000000 0.80313229841293 0.75000000000000 85.468 > 82 89 Rb 0.33333333333333 0.80313229841293 0.75000000000000 85.468 > 82 90 Rb 0.66666666666667 0.80313229841293 0.75000000000000 85.468 > 82 91 Rb 0.00000000000000 0.19686770158707 0.25000000000000 85.468 > 73 92 Rb 0.33333333333333 0.19686770158707 0.25000000000000 85.468 > 73 93 Rb 0.66666666666667 0.19686770158707 0.25000000000000 85.468 > 73 94 Rb 0.00000000000000 0.19686770158707 0.58333333333333 85.468 > 73 95 Rb 0.33333333333333 0.19686770158707 0.58333333333333 85.468 > 73 96 Rb 0.66666666666667 0.19686770158707 0.58333333333333 85.468 > 73 97 Rb 0.00000000000000 0.19686770158707 0.91666666666667 85.468 > 73 98 Rb 0.33333333333333 0.19686770158707 0.91666666666667 85.468 > 73 99 Rb 0.66666666666667 0.19686770158707 0.91666666666667 85.468 > 73 100 Rb 0.16666666666667 0.30313229841293 0.08333333333333 85.468 > 82 101 Rb 0.50000000000000 0.30313229841293 0.08333333333333 85.468 > 82 102 Rb 0.83333333333333 0.30313229841293 0.08333333333333 85.468 > 82 103 Rb 0.16666666666667 0.30313229841293 0.41666666666667 85.468 > 82 104 Rb 0.50000000000000 0.30313229841293 0.41666666666667 85.468 > 82 105 Rb 0.83333333333333 0.30313229841293 0.41666666666667 85.468 > 82 106 Rb 0.16666666666667 0.30313229841293 0.75000000000000 85.468 > 82 107 Rb 0.50000000000000 0.30313229841293 0.75000000000000 85.468 > 82 108 Rb 0.83333333333333 0.30313229841293 0.75000000000000 85.468 > 82 109 Au 0.00000000000000 0.50246643624007 0.08333333333333 196.967 > 109 110 Au 0.33333333333333 0.50246643624007 0.08333333333333 196.967 > 109 111 Au 0.66666666666667 0.50246643624007 0.08333333333333 196.967 > 109 112 Au 0.00000000000000 0.50246643624007 0.41666666666667 196.967 > 109 113 Au 0.33333333333333 0.50246643624007 0.41666666666667 196.967 > 109 114 Au 0.66666666666667 0.50246643624007 0.41666666666667 196.967 > 109 115 Au 0.00000000000000 0.50246643624007 0.75000000000000 196.967 > 109 116 Au 0.33333333333333 0.50246643624007 0.75000000000000 196.967 > 109 117 Au 0.66666666666667 0.50246643624007 0.75000000000000 196.967 > 109 118 Au 0.16666666666667 0.99753356375993 0.25000000000000 196.967 > 118 119 Au 0.50000000000000 0.99753356375993 0.25000000000000 196.967 > 118 120 Au 0.83333333333333 0.99753356375993 0.25000000000000 196.967 > 118 121 Au 0.16666666666667 0.99753356375993 0.58333333333333 196.967 > 118 122 Au 0.50000000000000 0.99753356375993 0.58333333333333 196.967 > 118 123 Au 0.83333333333333 0.99753356375993 0.58333333333333 196.967 > 118 124 Au 0.16666666666667 0.99753356375993 0.91666666666667 196.967 > 118 125 Au 0.50000000000000 0.99753356375993 0.91666666666667 196.967 > 118 126 Au 0.83333333333333 0.99753356375993 0.91666666666667 196.967 > 118 127 Au 0.16666666666667 0.00246643624007 0.08333333333333 196.967 > 109 128 Au 0.50000000000000 0.00246643624007 0.08333333333333 196.967 > 109 129 Au 0.83333333333333 0.00246643624007 0.08333333333333 196.967 > 109 130 Au 0.16666666666667 0.00246643624007 0.41666666666667 196.967 > 109 131 Au 0.50000000000000 0.00246643624007 0.41666666666667 196.967 > 109 132 Au 0.83333333333333 0.00246643624007 0.41666666666667 196.967 > 109 133 Au 0.16666666666667 0.00246643624007 0.75000000000000 196.967 > 109 134 Au 0.50000000000000 0.00246643624007 0.75000000000000 196.967 > 109 135 Au 0.83333333333333 0.00246643624007 0.75000000000000 196.967 > 109 136 Au 0.00000000000000 0.49753356375993 0.25000000000000 196.967 > 118 137 Au 0.33333333333333 0.49753356375993 0.25000000000000 196.967 > 118 138 Au 0.66666666666667 0.49753356375993 0.25000000000000 196.967 > 118 139 Au 0.00000000000000 0.49753356375993 0.58333333333333 196.967 > 118 140 Au 0.33333333333333 0.49753356375993 0.58333333333333 196.967 > 118 141 Au 0.66666666666667 0.49753356375993 0.58333333333333 196.967 > 118 142 Au 0.00000000000000 0.49753356375993 0.91666666666667 196.967 > 118 143 Au 0.33333333333333 0.49753356375993 0.91666666666667 196.967 > 118 144 Au 0.66666666666667 0.49753356375993 0.91666666666667 196.967 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3894204 0.0000000 0.0000000 0.0000000 2.9917605 0.0000000 0.0000000 0.0000000 4.9098114 -------------------------- Born effective charges -------------------------- 1 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 -0.0252304 0.0000000 0.0673925 -2.9027491 2 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 -0.0252304 0.0000000 0.0673925 -2.9027491 3 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 0.0252304 0.0000000 -0.0673925 -2.9027491 4 O -0.5394643 0.0000000 0.0000000 0.0000000 -1.2885856 0.0252304 0.0000000 -0.0673925 -2.9027491 5 Rb 1.2215981 0.0000000 0.0000000 0.0000000 1.4940208 0.0000000 0.0000000 0.0000000 1.0625945 6 Rb 1.2215981 0.0000000 0.0000000 0.0000000 1.4940208 0.0000000 0.0000000 0.0000000 1.0625945 7 Au -0.1426696 0.0000000 0.0000000 0.0000000 1.0831504 0.0000000 0.0000000 0.0000000 4.7429037 8 Au -0.1426696 0.0000000 0.0000000 0.0000000 1.0831504 0.0000000 0.0000000 0.0000000 4.7429037 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 311, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/180) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 7.555 ( 0.000 0.000 0.000) 0.000 8.124 ( 0.000 0.000 0.000) 0.000 8.348 ( 0.000 0.000 0.000) 0.000 14.643 ( 0.000 0.000 0.000) 0.000 16.254 ( 0.000 0.000 0.000) 0.000 16.294 ( 0.000 0.000 0.000) 0.000 16.787 ( 0.000 0.000 0.000) 0.000 16.985 ( 0.000 0.000 0.000) 0.000 17.496 ( 0.000 0.000 0.000) 0.000 17.722 ( 0.000 0.000 0.000) 0.000 18.019 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/180) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 10.286 -2.074 0.000) 10.493 0.224 ( 8.350 -8.183 0.000) 11.691 0.432 ( 14.694 -19.836 0.000) 24.686 1.844 ( 0.734 0.881 0.000) 1.147 2.130 ( 8.621 1.683 0.000) 8.784 2.448 ( -2.171 -0.174 0.000) 2.178 2.731 ( -1.202 10.827 0.000) 10.893 2.788 ( 3.318 -0.869 0.000) 3.430 3.014 ( 11.108 20.330 0.000) 23.167 3.170 ( 1.559 0.883 0.000) 1.791 3.400 ( 2.155 -0.383 0.000) 2.189 3.567 ( -13.961 -30.657 0.000) 33.687 4.485 ( -0.022 -0.867 0.000) 0.868 7.554 ( -0.114 0.056 0.000) 0.127 8.128 ( 0.466 0.160 0.000) 0.493 8.700 ( 6.106 16.836 0.000) 17.909 14.646 ( 0.203 -0.250 0.000) 0.322 16.254 ( 0.059 0.021 0.000) 0.063 16.294 ( -0.267 -0.655 0.000) 0.707 16.788 ( 0.046 -0.033 0.000) 0.056 16.975 ( -0.724 0.613 0.000) 0.949 17.493 ( -0.121 0.480 0.000) 0.495 17.813 ( -7.087 -16.162 0.000) 17.648 18.083 ( -8.029 -20.204 0.000) 21.741 ======================= Grid point 2 (3/180) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 9.251 -0.871 0.000) 9.292 0.435 ( 7.548 -7.425 0.000) 10.588 0.850 ( 13.748 -19.303 0.000) 23.698 1.856 ( 1.627 1.607 0.000) 2.287 2.310 ( 10.980 3.163 0.000) 11.426 2.393 ( -3.708 -0.399 0.000) 3.730 2.628 ( -1.966 7.772 0.000) 8.017 2.879 ( 5.046 -1.338 0.000) 5.220 3.064 ( 5.168 7.673 0.000) 9.251 3.177 ( -0.609 0.395 0.000) 0.726 3.451 ( -0.135 -1.029 0.000) 1.038 3.554 ( -1.485 -12.527 0.000) 12.615 4.493 ( -0.060 -1.358 0.000) 1.360 7.550 ( -0.194 0.094 0.000) 0.215 8.138 ( 0.787 0.268 0.000) 0.831 8.687 ( 2.503 8.446 0.000) 8.809 14.654 ( 0.345 -0.428 0.000) 0.550 16.256 ( 0.099 0.034 0.000) 0.104 16.294 ( -0.480 -1.081 0.000) 1.182 16.790 ( 0.080 -0.057 0.000) 0.098 16.952 ( -0.973 0.779 0.000) 1.247 17.485 ( -0.205 0.814 0.000) 0.840 17.793 ( -4.363 -7.500 0.000) 8.677 18.082 ( -4.115 -10.427 0.000) 11.209 ======================= Grid point 3 (4/180) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 7.283 0.348 0.000) 7.291 0.617 ( 6.118 -6.090 0.000) 8.633 1.235 ( 11.880 -17.981 0.000) 21.551 1.884 ( 2.774 2.013 0.000) 3.427 2.315 ( -4.896 -0.595 0.000) 4.932 2.462 ( 7.285 3.964 0.000) 8.294 2.549 ( -1.590 4.105 0.000) 4.402 2.988 ( 5.088 -1.349 0.000) 5.264 3.071 ( 1.319 10.191 0.000) 10.276 3.167 ( -0.333 -3.496 0.000) 3.512 3.402 ( -3.348 0.493 0.000) 3.384 3.704 ( 7.120 -7.849 0.000) 10.597 4.502 ( -0.089 -1.362 0.000) 1.365 7.545 ( -0.213 0.102 0.000) 0.236 8.152 ( 0.860 0.288 0.000) 0.907 8.671 ( 1.229 5.209 0.000) 5.352 14.665 ( 0.382 -0.475 0.000) 0.610 16.257 ( 0.105 0.036 0.000) 0.111 16.292 ( -0.554 -1.155 0.000) 1.281 16.792 ( 0.090 -0.065 0.000) 0.111 16.931 ( -0.735 0.522 0.000) 0.901 17.474 ( -0.226 0.895 0.000) 0.923 17.762 ( -3.392 -4.130 0.000) 5.345 18.084 ( -2.523 -6.765 0.000) 7.221 ======================= Grid point 4 (5/180) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 4.538 0.902 0.000) 4.627 0.753 ( 4.018 -4.081 0.000) 5.727 1.557 ( 8.682 -14.549 0.000) 16.943 1.934 ( 4.060 1.982 0.000) 4.518 2.219 ( -5.645 -0.801 0.000) 5.702 2.504 ( -0.466 2.591 0.000) 2.632 2.532 ( 2.908 2.260 0.000) 3.683 2.976 ( -2.832 8.700 0.000) 9.150 3.082 ( 3.692 -0.971 0.000) 3.818 3.207 ( 1.311 -2.762 0.000) 3.058 3.341 ( -1.750 2.477 0.000) 3.032 3.896 ( 6.970 -5.510 0.000) 8.884 4.509 ( -0.079 -0.977 0.000) 0.980 7.541 ( -0.165 0.078 0.000) 0.182 8.165 ( 0.659 0.218 0.000) 0.694 8.657 ( 0.588 2.970 0.000) 3.027 14.675 ( 0.296 -0.370 0.000) 0.474 16.259 ( 0.079 0.026 0.000) 0.084 16.290 ( -0.435 -0.876 0.000) 0.978 16.794 ( 0.071 -0.052 0.000) 0.088 16.918 ( -0.347 0.191 0.000) 0.396 17.464 ( -0.175 0.690 0.000) 0.711 17.730 ( -2.322 -2.110 0.000) 3.138 18.087 ( -1.397 -4.062 0.000) 4.296 ======================= Grid point 5 (6/180) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 1.508 0.467 0.000) 1.579 0.826 ( 1.401 -1.448 0.000) 2.015 1.758 ( 3.417 -6.232 0.000) 7.107 2.006 ( 4.587 1.452 0.000) 4.811 2.119 ( -5.172 -0.987 0.000) 5.265 2.482 ( -0.451 0.822 0.000) 0.938 2.562 ( 1.479 0.727 0.000) 1.649 2.870 ( -2.178 4.106 0.000) 4.648 3.136 ( 1.341 -0.351 0.000) 1.386 3.246 ( 0.714 -2.131 0.000) 2.247 3.299 ( -0.646 2.336 0.000) 2.423 4.023 ( 2.825 -1.993 0.000) 3.458 4.513 ( -0.030 -0.354 0.000) 0.355 7.538 ( -0.062 0.029 0.000) 0.068 8.173 ( 0.246 0.081 0.000) 0.259 8.650 ( 0.176 0.975 0.000) 0.990 14.681 ( 0.112 -0.139 0.000) 0.178 16.260 ( 0.029 0.010 0.000) 0.031 16.289 ( -0.163 -0.327 0.000) 0.365 16.795 ( 0.027 -0.020 0.000) 0.033 16.913 ( -0.083 0.028 0.000) 0.088 17.458 ( -0.066 0.259 0.000) 0.267 17.709 ( -0.841 -0.647 0.000) 1.061 18.090 ( -0.447 -1.375 0.000) 1.446 ======================= Grid point 12 (7/180) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.375 ( 9.294 -0.000 0.000) 9.294 0.439 ( 11.769 -0.000 0.000) 11.769 0.669 ( 16.117 -0.000 0.000) 16.117 1.868 ( 1.558 -0.000 0.000) 1.558 2.327 ( 10.388 -0.000 0.000) 10.388 2.390 ( -3.727 0.000 0.000) 3.727 2.710 ( -3.669 0.000 0.000) 3.669 2.869 ( 5.192 -0.000 0.000) 5.192 3.126 ( -0.872 0.000 0.000) 0.872 3.260 ( 1.411 -0.000 0.000) 1.411 3.339 ( 0.284 -0.000 0.000) 0.284 3.460 ( 4.266 -0.000 0.000) 4.266 4.482 ( 0.072 -0.000 0.000) 0.072 7.551 ( -0.201 0.000 0.000) 0.201 8.140 ( 0.766 -0.000 0.000) 0.766 8.764 ( -0.854 0.000 0.000) 0.854 14.651 ( 0.375 -0.000 0.000) 0.375 16.256 ( 0.096 -0.000 0.000) 0.096 16.286 ( -0.386 0.000 0.000) 0.386 16.789 ( 0.083 -0.000 0.000) 0.083 16.964 ( -0.935 0.000 0.000) 0.935 17.491 ( -0.263 0.000 0.000) 0.263 17.696 ( -1.114 0.000 0.000) 1.114 18.012 ( -0.226 0.000 0.000) 0.226 ======================= Grid point 13 (8/180) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 7.934 -2.415 0.000) 8.293 0.636 ( 10.935 5.662 0.000) 12.314 0.997 ( 13.054 -11.634 0.000) 17.486 1.904 ( 2.583 0.712 0.000) 2.679 2.308 ( -4.931 -0.232 0.000) 4.937 2.483 ( 5.537 0.290 0.000) 5.545 2.628 ( -2.625 4.046 0.000) 4.823 2.974 ( 5.387 -0.501 0.000) 5.411 3.118 ( -1.280 -2.392 0.000) 2.713 3.229 ( 1.623 9.844 0.000) 9.977 3.377 ( -1.254 -4.296 0.000) 4.475 3.594 ( 8.108 -5.031 0.000) 9.542 4.487 ( 0.197 -0.531 0.000) 0.567 7.546 ( -0.232 0.038 0.000) 0.235 8.155 ( 0.805 0.107 0.000) 0.812 8.734 ( -0.847 2.586 0.000) 2.721 14.660 ( 0.464 -0.176 0.000) 0.497 16.258 ( 0.098 0.013 0.000) 0.099 16.280 ( -0.328 -0.419 0.000) 0.532 16.791 ( 0.100 -0.024 0.000) 0.103 16.943 ( -0.858 0.735 0.000) 1.130 17.484 ( -0.386 0.332 0.000) 0.509 17.691 ( -1.404 -3.707 0.000) 3.964 18.018 ( -0.099 -1.997 0.000) 1.999 ======================= Grid point 14 (9/180) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 5.948 -2.433 0.000) 6.427 0.765 ( 8.389 8.976 0.000) 12.286 1.320 ( 9.695 -15.856 0.000) 18.585 1.958 ( 3.762 1.152 0.000) 3.935 2.208 ( -5.788 -0.527 0.000) 5.812 2.528 ( -0.179 0.929 0.000) 0.946 2.576 ( 0.394 2.954 0.000) 2.980 3.071 ( 4.114 -0.575 0.000) 4.154 3.071 ( -4.415 1.522 0.000) 4.670 3.207 ( 1.893 4.536 0.000) 4.915 3.363 ( -1.244 0.386 0.000) 1.303 3.807 ( 8.850 -5.775 0.000) 10.567 4.497 ( 0.328 -0.622 0.000) 0.703 7.542 ( -0.196 0.046 0.000) 0.201 8.168 ( 0.570 0.129 0.000) 0.584 8.699 ( -0.897 2.306 0.000) 2.474 14.670 ( 0.441 -0.219 0.000) 0.493 16.259 ( 0.068 0.015 0.000) 0.070 16.280 ( -0.075 -0.505 0.000) 0.511 16.793 ( 0.091 -0.030 0.000) 0.096 16.925 ( -0.465 0.595 0.000) 0.755 17.473 ( -0.449 0.408 0.000) 0.607 17.692 ( -0.914 -2.524 0.000) 2.684 18.037 ( 0.430 -2.341 0.000) 2.380 ======================= Grid point 15 (10/180) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 3.530 -1.019 0.000) 3.674 0.820 ( 5.042 10.208 0.000) 11.385 1.588 ( 5.948 -14.996 0.000) 16.133 2.027 ( 4.001 1.347 0.000) 4.222 2.103 ( -5.245 -1.050 0.000) 5.350 2.502 ( -0.943 1.432 0.000) 1.714 2.577 ( 0.791 1.271 0.000) 1.497 2.949 ( -5.047 4.919 0.000) 7.047 3.132 ( 1.843 -0.265 0.000) 1.862 3.217 ( 0.464 -0.817 0.000) 0.940 3.333 ( -1.000 1.783 0.000) 2.044 3.981 ( 5.167 -3.338 0.000) 6.152 4.508 ( 0.452 -0.319 0.000) 0.553 7.539 ( -0.103 0.022 0.000) 0.105 8.174 ( 0.132 0.062 0.000) 0.145 8.667 ( -1.088 1.208 0.000) 1.625 14.679 ( 0.308 -0.107 0.000) 0.326 16.260 ( 0.015 0.007 0.000) 0.017 16.285 ( 0.306 -0.233 0.000) 0.385 16.795 ( 0.055 -0.014 0.000) 0.057 16.916 ( -0.068 0.339 0.000) 0.346 17.462 ( -0.431 0.198 0.000) 0.474 17.697 ( 0.223 -0.864 0.000) 0.892 18.068 ( 1.298 -1.409 0.000) 1.916 ======================= Grid point 16 (11/180) ======================= q-point: (-0.55 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 1.892 9.918 0.000) 10.097 0.848 ( 0.896 1.443 0.000) 1.699 1.745 ( 0.784 -7.833 0.000) 7.872 1.985 ( -5.456 -1.249 0.000) 5.597 2.132 ( 5.272 0.742 0.000) 5.324 2.480 ( -0.746 0.067 0.000) 0.749 2.566 ( -1.306 1.876 0.000) 2.286 2.849 ( -1.877 1.011 0.000) 2.132 3.142 ( -0.793 0.326 0.000) 0.858 3.237 ( 0.274 -2.816 0.000) 2.829 3.299 ( -1.105 1.800 0.000) 2.112 4.037 ( -0.681 -0.015 0.000) 0.681 4.518 ( 0.547 0.258 0.000) 0.604 7.538 ( 0.017 -0.026 0.000) 0.032 8.172 ( -0.371 -0.074 0.000) 0.378 8.640 ( -1.416 -0.328 0.000) 1.453 14.683 ( 0.103 0.127 0.000) 0.164 16.260 ( -0.045 -0.010 0.000) 0.046 16.294 ( 0.678 0.321 0.000) 0.751 16.795 ( 0.004 0.019 0.000) 0.019 16.916 ( 0.229 0.319 0.000) 0.392 17.454 ( -0.333 -0.237 0.000) 0.409 17.716 ( 1.539 0.277 0.000) 1.564 18.106 ( 2.419 0.744 0.000) 2.531 ======================= Grid point 17 (12/180) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -0.892 9.111 0.000) 9.154 0.818 ( -1.651 4.482 0.000) 4.776 1.713 ( -5.346 4.780 0.000) 7.171 1.901 ( -4.626 -2.277 0.000) 5.156 2.231 ( 5.525 0.777 0.000) 5.579 2.451 ( -4.841 -3.683 0.000) 6.083 2.525 ( 0.050 1.611 0.000) 1.612 2.869 ( 1.392 -5.037 0.000) 5.226 3.098 ( -3.137 1.063 0.000) 3.312 3.248 ( -0.747 2.070 0.000) 2.201 3.293 ( 1.281 -3.579 0.000) 3.801 3.961 ( -5.731 3.019 0.000) 6.477 4.524 ( 0.585 0.969 0.000) 1.132 7.540 ( 0.124 -0.084 0.000) 0.150 8.162 ( -0.776 -0.238 0.000) 0.812 8.618 ( -1.950 -2.190 0.000) 2.933 14.681 ( -0.103 0.405 0.000) 0.418 16.259 ( -0.094 -0.029 0.000) 0.099 16.305 ( 0.918 0.988 0.000) 1.349 16.795 ( -0.044 0.058 0.000) 0.073 16.920 ( 0.573 0.471 0.000) 0.742 17.453 ( -0.189 -0.754 0.000) 0.777 17.751 ( 2.546 0.818 0.000) 2.674 18.149 ( 3.909 3.872 0.000) 5.502 ======================= Grid point 18 (13/180) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -3.376 8.622 0.000) 9.259 0.722 ( -3.679 7.526 0.000) 8.377 1.493 ( -9.086 15.174 0.000) 17.686 1.846 ( -3.193 -2.928 0.000) 4.333 2.325 ( 4.847 0.722 0.000) 4.901 2.358 ( -9.382 -8.075 0.000) 12.378 2.535 ( 1.521 1.198 0.000) 1.936 2.938 ( 0.178 -7.362 0.000) 7.364 3.012 ( -4.581 1.776 0.000) 4.914 3.211 ( -0.865 2.314 0.000) 2.470 3.374 ( 4.090 -3.088 0.000) 5.125 3.800 ( -7.219 4.697 0.000) 8.612 4.525 ( 0.549 1.653 0.000) 1.742 7.543 ( 0.182 -0.133 0.000) 0.225 8.147 ( -0.953 -0.380 0.000) 1.026 8.597 ( -2.917 -4.345 0.000) 5.234 14.673 ( -0.241 0.629 0.000) 0.674 16.257 ( -0.118 -0.047 0.000) 0.127 16.313 ( 0.947 1.563 0.000) 1.827 16.793 ( -0.071 0.087 0.000) 0.113 16.931 ( 1.079 0.613 0.000) 1.241 17.458 ( -0.046 -1.181 0.000) 1.182 17.798 ( 2.945 0.927 0.000) 3.087 18.200 ( 6.220 7.825 0.000) 9.996 ======================= Grid point 19 (14/180) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( -5.225 8.737 0.000) 10.180 0.573 ( -4.730 10.328 0.000) 11.360 1.169 ( -9.755 22.025 0.000) 24.089 1.821 ( -1.848 -3.006 0.000) 3.529 2.212 ( -12.490 -9.277 0.000) 15.558 2.401 ( 3.660 0.632 0.000) 3.714 2.563 ( 1.770 -0.441 0.000) 1.824 2.907 ( -4.655 2.261 0.000) 5.175 2.962 ( -3.252 -5.903 0.000) 6.739 3.187 ( -0.588 0.848 0.000) 1.032 3.455 ( 0.717 -0.389 0.000) 0.816 3.679 ( 0.890 4.099 0.000) 4.194 4.520 ( 0.438 2.160 0.000) 2.204 7.548 ( 0.175 -0.158 0.000) 0.236 8.133 ( -0.844 -0.454 0.000) 0.958 8.566 ( -4.973 -6.807 0.000) 8.430 14.663 ( -0.266 0.729 0.000) 0.776 16.255 ( -0.106 -0.057 0.000) 0.121 16.316 ( 0.748 1.878 0.000) 2.021 16.791 ( -0.070 0.099 0.000) 0.121 16.952 ( 1.582 0.714 0.000) 1.736 17.468 ( 0.047 -1.382 0.000) 1.382 17.846 ( 2.725 0.726 0.000) 2.821 18.279 ( 10.732 12.850 0.000) 16.742 ======================= Grid point 20 (15/180) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( -5.504 9.648 0.000) 11.107 0.397 ( -4.236 13.169 0.000) 13.833 0.812 ( -7.665 27.972 0.000) 29.003 1.818 ( -0.806 -2.560 0.000) 2.683 2.052 ( -10.261 -8.507 0.000) 13.328 2.453 ( 2.104 0.452 0.000) 2.152 2.599 ( 0.059 -2.529 0.000) 2.530 2.813 ( -3.105 2.327 0.000) 3.880 2.894 ( -7.318 -2.822 0.000) 7.843 3.167 ( -1.213 -0.100 0.000) 1.217 3.409 ( -2.551 0.779 0.000) 2.667 3.796 ( 12.041 3.115 0.000) 12.437 4.510 ( 0.315 2.344 0.000) 2.365 7.552 ( 0.107 -0.150 0.000) 0.184 8.123 ( -0.488 -0.433 0.000) 0.652 8.491 ( -9.670 -8.591 0.000) 12.935 14.653 ( -0.174 0.679 0.000) 0.701 16.254 ( -0.063 -0.056 0.000) 0.084 16.313 ( 0.393 1.824 0.000) 1.865 16.789 ( -0.043 0.090 0.000) 0.099 16.978 ( 1.565 0.844 0.000) 1.778 17.479 ( 0.063 -1.298 0.000) 1.299 17.888 ( 1.948 0.069 0.000) 1.949 18.453 ( 21.258 17.511 0.000) 27.542 ======================= Grid point 21 (16/180) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.171 ( -0.000 11.444 0.000) 11.444 0.238 ( -0.000 15.679 0.000) 15.679 0.494 ( -0.000 32.695 0.000) 32.695 1.827 ( 0.000 -1.788 0.000) 1.788 1.995 ( 0.000 -6.543 0.000) 6.543 2.471 ( -0.000 0.270 0.000) 0.270 2.556 ( -0.000 3.828 0.000) 3.828 2.765 ( -0.000 1.823 0.000) 1.823 2.801 ( -0.000 0.151 0.000) 0.151 3.154 ( 0.000 -0.145 0.000) 0.145 3.383 ( -0.000 0.244 0.000) 0.244 4.003 ( 0.000 -5.316 0.000) 5.316 4.498 ( -0.000 1.980 0.000) 1.980 7.554 ( 0.000 -0.112 0.000) 0.112 8.121 ( 0.000 -0.323 0.000) 0.323 8.349 ( -0.000 0.090 0.000) 0.090 14.647 ( -0.000 0.501 0.000) 0.501 16.254 ( 0.000 -0.042 0.000) 0.042 16.305 ( -0.000 1.374 0.000) 1.374 16.788 ( -0.000 0.066 0.000) 0.066 16.990 ( -0.000 0.676 0.000) 0.676 17.489 ( 0.000 -0.962 0.000) 0.962 17.913 ( 0.000 -0.782 0.000) 0.782 18.779 ( 0.000 -0.686 0.000) 0.686 ======================= Grid point 24 (17/180) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.684 ( 6.709 -0.000 0.000) 6.709 0.874 ( 10.697 -0.000 0.000) 10.697 1.161 ( 9.001 -0.000 0.000) 9.001 1.966 ( 3.684 -0.000 0.000) 3.684 2.204 ( -5.858 0.000 0.000) 5.858 2.535 ( 0.354 -0.000 0.000) 0.354 2.602 ( -1.181 0.000 0.000) 1.181 3.066 ( 4.271 -0.000 0.000) 4.271 3.066 ( -3.158 0.000 0.000) 3.158 3.270 ( -1.181 0.000 0.000) 1.181 3.358 ( 0.125 -0.000 0.000) 0.125 3.756 ( 10.195 -0.000 0.000) 10.195 4.492 ( 0.486 -0.000 0.000) 0.486 7.542 ( -0.208 0.000 0.000) 0.208 8.169 ( 0.536 -0.000 0.000) 0.536 8.718 ( -1.593 0.000 0.000) 1.593 14.669 ( 0.495 -0.000 0.000) 0.495 16.259 ( 0.064 -0.000 0.000) 0.064 16.276 ( 0.057 -0.000 0.000) 0.057 16.793 ( 0.098 -0.000 0.000) 0.098 16.930 ( -0.655 0.000 0.000) 0.655 17.476 ( -0.551 0.000 0.000) 0.551 17.670 ( 0.188 -0.000 0.000) 0.188 18.020 ( 0.939 -0.000 0.000) 0.939 ======================= Grid point 25 (18/180) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 4.805 -0.361 0.000) 4.819 1.006 ( 8.014 12.444 0.000) 14.801 1.354 ( 5.573 -14.087 0.000) 15.150 2.044 ( 4.417 0.724 0.000) 4.476 2.090 ( -6.035 -0.626 0.000) 6.067 2.516 ( -1.707 0.391 0.000) 1.752 2.598 ( 1.105 1.087 0.000) 1.550 2.987 ( -5.168 0.523 0.000) 5.194 3.129 ( 2.141 -0.098 0.000) 2.144 3.229 ( -1.702 1.459 0.000) 2.242 3.350 ( -0.832 0.523 0.000) 0.982 3.937 ( 7.124 -1.870 0.000) 7.366 4.504 ( 0.744 -0.128 0.000) 0.755 7.539 ( -0.127 0.008 0.000) 0.127 8.175 ( 0.064 0.023 0.000) 0.068 8.681 ( -1.925 0.559 0.000) 2.004 14.678 ( 0.424 -0.040 0.000) 0.425 16.260 ( 0.007 0.002 0.000) 0.007 16.282 ( 0.582 -0.083 0.000) 0.588 16.795 ( 0.072 -0.005 0.000) 0.072 16.921 ( -0.169 0.212 0.000) 0.271 17.464 ( -0.647 0.074 0.000) 0.651 17.687 ( 1.200 -0.440 0.000) 1.278 18.052 ( 2.243 -0.592 0.000) 2.320 ======================= Grid point 26 (19/180) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 2.644 0.909 0.000) 2.796 1.010 ( 4.098 15.986 0.000) 16.503 1.555 ( 2.856 -16.145 0.000) 16.395 1.970 ( -6.166 -0.735 0.000) 6.210 2.141 ( 5.354 0.395 0.000) 5.368 2.477 ( -2.286 -0.290 0.000) 2.305 2.612 ( 1.390 3.315 0.000) 3.595 2.874 ( -5.069 1.391 0.000) 5.257 3.146 ( -0.375 0.195 0.000) 0.423 3.201 ( -1.002 -1.569 0.000) 1.861 3.322 ( -1.408 1.087 0.000) 1.778 4.028 ( 1.044 -0.865 0.000) 1.356 4.521 ( 0.936 0.127 0.000) 0.945 7.538 ( -0.017 -0.016 0.000) 0.023 8.171 ( -0.467 -0.044 0.000) 0.469 8.638 ( -2.311 0.049 0.000) 2.311 14.684 ( 0.268 0.075 0.000) 0.278 16.260 ( -0.056 -0.006 0.000) 0.056 16.298 ( 1.075 0.200 0.000) 1.094 16.795 ( 0.027 0.012 0.000) 0.030 16.921 ( 0.364 0.331 0.000) 0.492 17.451 ( -0.639 -0.141 0.000) 0.654 17.718 ( 1.925 0.060 0.000) 1.926 18.113 ( 3.924 0.198 0.000) 3.929 ======================= Grid point 27 (20/180) ======================= q-point: (-0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.467 3.502 0.000) 3.533 0.937 ( 0.837 15.499 0.000) 15.522 1.673 ( -1.278 -9.703 0.000) 9.787 1.869 ( -5.337 -1.869 0.000) 5.654 2.241 ( 5.452 0.539 0.000) 5.479 2.417 ( -5.557 -0.872 0.000) 5.625 2.583 ( 0.182 5.820 0.000) 5.822 2.820 ( -0.645 -2.160 0.000) 2.254 3.112 ( -2.625 0.816 0.000) 2.749 3.223 ( 1.278 -4.045 0.000) 4.242 3.282 ( -1.800 1.179 0.000) 2.151 3.989 ( -4.941 0.891 0.000) 5.021 4.537 ( 1.033 0.681 0.000) 1.237 7.539 ( 0.086 -0.064 0.000) 0.107 8.159 ( -0.885 -0.182 0.000) 0.904 8.593 ( -2.848 -1.085 0.000) 3.047 14.686 ( 0.077 0.311 0.000) 0.320 16.258 ( -0.108 -0.023 0.000) 0.110 16.318 ( 1.372 0.778 0.000) 1.577 16.795 ( -0.019 0.045 0.000) 0.049 16.929 ( 0.909 0.671 0.000) 1.130 17.443 ( -0.526 -0.578 0.000) 0.782 17.757 ( 2.247 0.138 0.000) 2.251 18.196 ( 5.842 2.389 0.000) 6.312 ======================= Grid point 28 (21/180) ======================= q-point: (-0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -2.065 13.964 0.000) 14.116 0.831 ( -1.420 6.838 0.000) 6.984 1.640 ( -4.860 2.635 0.000) 5.528 1.800 ( -3.845 -3.112 0.000) 4.947 2.268 ( -10.604 -2.517 0.000) 10.899 2.335 ( 4.806 0.614 0.000) 4.845 2.571 ( 2.023 3.658 0.000) 4.180 2.851 ( 0.563 -4.467 0.000) 4.502 3.038 ( -4.029 1.639 0.000) 4.349 3.237 ( -1.827 1.209 0.000) 2.190 3.312 ( 4.256 -4.961 0.000) 6.537 3.846 ( -8.235 1.751 0.000) 8.419 4.548 ( 1.010 1.404 0.000) 1.729 7.542 ( 0.147 -0.123 0.000) 0.191 8.142 ( -1.055 -0.352 0.000) 1.112 8.546 ( -3.610 -2.471 0.000) 4.374 14.683 ( -0.083 0.586 0.000) 0.592 16.256 ( -0.131 -0.044 0.000) 0.138 16.336 ( 1.380 1.476 0.000) 2.020 16.794 ( -0.051 0.083 0.000) 0.097 16.946 ( 1.515 1.137 0.000) 1.894 17.441 ( -0.348 -1.095 0.000) 1.149 17.800 ( 2.133 -0.314 0.000) 2.156 18.299 ( 8.016 5.202 0.000) 9.556 ======================= Grid point 29 (22/180) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -4.373 12.203 0.000) 12.962 0.729 ( -2.487 10.143 0.000) 10.443 1.468 ( -5.119 16.117 0.000) 16.910 1.769 ( -2.253 -3.889 0.000) 4.494 2.075 ( -13.144 -7.328 0.000) 15.049 2.411 ( 3.604 0.640 0.000) 3.660 2.590 ( 2.508 3.226 0.000) 4.087 2.885 ( -1.065 -4.486 0.000) 4.610 2.943 ( -4.148 2.468 0.000) 4.826 3.197 ( -1.670 0.519 0.000) 1.749 3.432 ( 3.368 -2.876 0.000) 4.429 3.697 ( -4.741 -0.761 0.000) 4.802 4.553 ( 0.853 2.129 0.000) 2.294 7.546 ( 0.150 -0.172 0.000) 0.228 8.126 ( -0.921 -0.498 0.000) 1.047 8.490 ( -4.721 -3.498 0.000) 5.875 14.675 ( -0.158 0.807 0.000) 0.822 16.254 ( -0.117 -0.063 0.000) 0.132 16.347 ( 1.088 2.085 0.000) 2.352 16.792 ( -0.057 0.111 0.000) 0.124 16.970 ( 2.004 1.477 0.000) 2.489 17.446 ( -0.165 -1.520 0.000) 1.529 17.841 ( 1.682 -0.913 0.000) 1.914 18.429 ( 10.766 7.199 0.000) 12.951 ======================= Grid point 30 (23/180) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -4.557 11.128 0.000) 12.024 0.595 ( -2.204 12.965 0.000) 13.151 1.226 ( -3.241 26.384 0.000) 26.582 1.768 ( -0.964 -3.932 0.000) 4.048 1.906 ( -10.523 -10.141 0.000) 14.614 2.460 ( 2.011 0.565 0.000) 2.089 2.617 ( 2.737 3.276 0.000) 4.269 2.854 ( -2.767 3.038 0.000) 4.109 2.862 ( -4.001 -1.890 0.000) 4.425 3.165 ( -1.470 -0.122 0.000) 1.475 3.422 ( -2.851 0.834 0.000) 2.970 3.754 ( 5.386 -6.916 0.000) 8.766 4.549 ( 0.570 2.648 0.000) 2.709 7.549 ( 0.095 -0.197 0.000) 0.219 8.116 ( -0.526 -0.573 0.000) 0.777 8.415 ( -5.565 -2.747 0.000) 6.206 14.666 ( -0.125 0.905 0.000) 0.914 16.253 ( -0.068 -0.073 0.000) 0.099 16.346 ( 0.572 2.412 0.000) 2.479 16.791 ( -0.037 0.121 0.000) 0.127 16.996 ( 1.743 1.493 0.000) 2.295 17.456 ( -0.036 -1.719 0.000) 1.720 17.876 ( 0.988 -1.342 0.000) 1.667 18.608 ( 12.920 5.376 0.000) 13.994 ======================= Grid point 31 (24/180) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.342 ( -0.000 11.319 0.000) 11.319 0.466 ( -0.000 14.726 0.000) 14.726 0.972 ( -0.000 30.941 0.000) 30.941 1.787 ( 0.000 -3.403 0.000) 3.403 1.870 ( 0.000 -9.707 0.000) 9.707 2.476 ( -0.000 0.453 0.000) 0.453 2.622 ( -0.000 4.593 0.000) 4.593 2.803 ( -0.000 3.038 0.000) 3.038 2.804 ( -0.000 0.258 0.000) 0.258 3.151 ( 0.000 -0.251 0.000) 0.251 3.388 ( -0.000 0.425 0.000) 0.425 3.892 ( 0.000 -9.292 0.000) 9.292 4.534 ( -0.000 2.736 0.000) 2.736 7.552 ( 0.000 -0.189 0.000) 0.189 8.115 ( 0.000 -0.548 0.000) 0.548 8.351 ( -0.000 0.152 0.000) 0.152 14.658 ( -0.000 0.856 0.000) 0.856 16.253 ( 0.000 -0.070 0.000) 0.070 16.333 ( -0.000 2.322 0.000) 2.322 16.789 ( -0.000 0.113 0.000) 0.113 17.004 ( -0.000 1.241 0.000) 1.241 17.469 ( 0.000 -1.634 0.000) 1.634 17.896 ( 0.000 -1.419 0.000) 1.419 18.765 ( 0.000 -1.165 0.000) 1.165 ======================= Grid point 36 (25/180) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.873 ( 3.295 -0.000 0.000) 3.295 1.225 ( 7.518 -0.000 0.000) 7.518 1.337 ( 0.560 -0.000 0.000) 0.560 1.964 ( -6.440 0.000 0.000) 6.440 2.144 ( 5.381 -0.000 0.000) 5.381 2.475 ( -2.617 0.000 0.000) 2.617 2.641 ( 2.697 -0.000 0.000) 2.697 2.882 ( -5.918 0.000 0.000) 5.918 3.147 ( -0.219 0.000 0.000) 0.219 3.191 ( -2.139 0.000 0.000) 2.139 3.330 ( -1.498 0.000 0.000) 1.498 4.020 ( 1.775 -0.000 0.000) 1.775 4.521 ( 1.080 -0.000 0.000) 1.080 7.537 ( -0.029 0.000 0.000) 0.029 8.171 ( -0.502 0.000 0.000) 0.502 8.639 ( -2.640 0.000 0.000) 2.640 14.685 ( 0.330 -0.000 0.000) 0.330 16.260 ( -0.060 0.000 0.000) 0.060 16.300 ( 1.224 -0.000 0.000) 1.224 16.796 ( 0.036 -0.000 0.000) 0.036 16.924 ( 0.411 -0.000 0.000) 0.411 17.450 ( -0.753 0.000 0.000) 0.753 17.719 ( 2.057 -0.000 0.000) 2.057 18.114 ( 4.481 -0.000 0.000) 4.481 ======================= Grid point 37 (26/180) ======================= q-point: (-0.64 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 1.743 1.333 0.000) 2.194 1.192 ( 0.670 17.958 0.000) 17.971 1.463 ( 1.139 -16.868 0.000) 16.906 1.849 ( -5.866 -0.735 0.000) 5.912 2.246 ( 5.420 0.191 0.000) 5.424 2.413 ( -4.367 0.012 0.000) 4.367 2.674 ( 1.581 4.987 0.000) 5.232 2.788 ( -3.312 -2.167 0.000) 3.958 3.121 ( -2.321 0.305 0.000) 2.340 3.174 ( 0.125 -1.982 0.000) 1.986 3.295 ( -2.018 0.407 0.000) 2.059 3.994 ( -4.467 0.061 0.000) 4.468 4.544 ( 1.293 0.242 0.000) 1.315 7.538 ( 0.063 -0.024 0.000) 0.067 8.157 ( -0.951 -0.068 0.000) 0.953 8.583 ( -3.284 -0.293 0.000) 3.297 14.690 ( 0.186 0.116 0.000) 0.219 16.258 ( -0.115 -0.009 0.000) 0.116 16.327 ( 1.645 0.295 0.000) 1.671 16.796 ( -0.004 0.017 0.000) 0.017 16.937 ( 1.127 0.304 0.000) 1.167 17.437 ( -0.729 -0.216 0.000) 0.760 17.758 ( 2.000 -0.013 0.000) 2.000 18.220 ( 6.806 0.763 0.000) 6.849 ======================= Grid point 38 (27/180) ======================= q-point: (-0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.276 4.181 0.000) 4.190 1.040 ( -3.325 15.421 0.000) 15.776 1.566 ( -1.320 -10.574 0.000) 10.656 1.759 ( -4.569 -2.136 0.000) 5.043 2.283 ( -8.548 2.772 0.000) 8.986 2.342 ( 4.780 0.344 0.000) 4.793 2.644 ( 1.328 5.835 0.000) 5.984 2.795 ( 0.262 -3.522 0.000) 3.531 3.059 ( -3.606 0.977 0.000) 3.736 3.235 ( 3.291 -4.497 0.000) 5.573 3.250 ( -1.908 0.309 0.000) 1.933 3.860 ( -8.937 0.353 0.000) 8.944 4.565 ( 1.335 0.788 0.000) 1.550 7.540 ( 0.120 -0.073 0.000) 0.141 8.137 ( -1.135 -0.210 0.000) 1.154 8.520 ( -3.816 -1.000 0.000) 3.945 14.690 ( 0.041 0.352 0.000) 0.354 16.256 ( -0.141 -0.026 0.000) 0.143 16.355 ( 1.710 0.894 0.000) 1.930 16.795 ( -0.034 0.050 0.000) 0.061 16.961 ( 1.816 0.834 0.000) 1.998 17.427 ( -0.582 -0.655 0.000) 0.876 17.794 ( 1.624 -0.399 0.000) 1.673 18.355 ( 8.498 2.355 0.000) 8.818 ======================= Grid point 39 (28/180) ======================= q-point: (-0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -5.887 12.714 0.000) 14.011 0.866 ( -0.820 7.758 0.000) 7.801 1.579 ( -1.864 -2.165 0.000) 2.857 1.710 ( -2.836 -3.684 0.000) 4.649 2.058 ( -11.257 5.566 0.000) 12.558 2.419 ( 3.560 0.460 0.000) 3.590 2.648 ( 2.693 4.323 0.000) 5.093 2.826 ( 0.017 -3.486 0.000) 3.486 2.977 ( -3.689 1.886 0.000) 4.143 3.203 ( -2.217 0.276 0.000) 2.234 3.367 ( 5.135 -5.526 0.000) 7.543 3.680 ( -9.174 -1.130 0.000) 9.243 4.581 ( 1.156 1.492 0.000) 1.888 7.543 ( 0.127 -0.132 0.000) 0.183 8.119 ( -0.992 -0.384 0.000) 1.064 8.454 ( -4.075 -1.463 0.000) 4.330 14.686 ( -0.055 0.626 0.000) 0.629 16.253 ( -0.126 -0.048 0.000) 0.135 16.375 ( 1.389 1.613 0.000) 2.129 16.794 ( -0.044 0.087 0.000) 0.098 16.992 ( 2.190 1.360 0.000) 2.578 17.425 ( -0.364 -1.174 0.000) 1.229 17.826 ( 1.183 -1.017 0.000) 1.560 18.504 ( 9.252 3.161 0.000) 9.778 ======================= Grid point 40 (29/180) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -5.239 10.905 0.000) 12.098 0.776 ( -1.024 10.927 0.000) 10.975 1.544 ( 1.466 10.944 0.000) 11.041 1.704 ( -1.229 -4.559 0.000) 4.722 1.802 ( -11.488 1.237 0.000) 11.554 2.469 ( 1.934 0.498 0.000) 1.998 2.673 ( 2.999 3.837 0.000) 4.870 2.834 ( -1.559 -1.807 0.000) 2.387 2.899 ( -2.424 2.777 0.000) 3.686 3.164 ( -1.726 -0.107 0.000) 1.730 3.430 ( -2.106 0.109 0.000) 2.109 3.623 ( 0.781 -9.593 0.000) 9.625 4.585 ( 0.716 2.137 0.000) 2.254 7.546 ( 0.082 -0.181 0.000) 0.199 8.107 ( -0.567 -0.532 0.000) 0.778 8.390 ( -3.441 -0.902 0.000) 3.558 14.679 ( -0.069 0.849 0.000) 0.852 16.252 ( -0.073 -0.067 0.000) 0.099 16.382 ( 0.752 2.230 0.000) 2.353 16.792 ( -0.031 0.115 0.000) 0.119 17.020 ( 1.702 1.576 0.000) 2.320 17.431 ( -0.147 -1.601 0.000) 1.608 17.853 ( 0.670 -1.531 0.000) 1.671 18.654 ( 7.982 1.447 0.000) 8.112 ======================= Grid point 41 (30/180) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.508 ( -0.000 10.783 0.000) 10.783 0.674 ( -0.000 12.924 0.000) 12.924 1.412 ( -0.000 27.493 0.000) 27.493 1.716 ( 0.000 -10.509 0.000) 10.509 1.727 ( 0.000 -4.551 0.000) 4.551 2.484 ( -0.000 0.491 0.000) 0.491 2.685 ( -0.000 3.751 0.000) 3.751 2.808 ( -0.000 0.299 0.000) 0.299 2.851 ( -0.000 3.268 0.000) 3.268 3.147 ( 0.000 -0.283 0.000) 0.283 3.395 ( -0.000 0.483 0.000) 0.483 3.733 ( 0.000 -11.688 0.000) 11.688 4.575 ( -0.000 2.533 0.000) 2.533 7.549 ( 0.000 -0.206 0.000) 0.206 8.106 ( 0.000 -0.603 0.000) 0.603 8.353 ( -0.000 0.167 0.000) 0.167 14.672 ( -0.000 0.951 0.000) 0.951 16.252 ( 0.000 -0.076 0.000) 0.076 16.371 ( -0.000 2.537 0.000) 2.537 16.791 ( -0.000 0.127 0.000) 0.127 17.026 ( -0.000 1.532 0.000) 1.532 17.442 ( 0.000 -1.803 0.000) 1.803 17.872 ( 0.000 -1.719 0.000) 1.719 18.746 ( 0.000 -1.282 0.000) 1.282 ======================= Grid point 48 (31/180) ======================= q-point: (-0.64 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.949 ( 0.947 -0.000 0.000) 0.947 1.207 ( -7.452 0.000 0.000) 7.452 1.430 ( 3.119 -0.000 0.000) 3.119 1.742 ( -4.918 0.000 0.000) 4.918 2.308 ( -6.741 0.000 0.000) 6.741 2.345 ( 4.772 -0.000 0.000) 4.772 2.724 ( -0.898 0.000 0.000) 0.898 2.739 ( 1.637 -0.000 0.000) 1.637 3.066 ( -3.449 0.000 0.000) 3.449 3.195 ( 3.183 -0.000 0.000) 3.183 3.253 ( -2.404 0.000 0.000) 2.404 3.862 ( -9.128 0.000 0.000) 9.128 4.571 ( 1.451 -0.000 0.000) 1.451 7.539 ( 0.110 -0.000 0.000) 0.110 8.136 ( -1.165 0.000 0.000) 1.165 8.513 ( -3.861 0.000 0.000) 3.861 14.693 ( 0.088 -0.000 0.000) 0.088 16.255 ( -0.144 0.000 0.000) 0.144 16.362 ( 1.833 -0.000 0.000) 1.833 16.796 ( -0.028 0.000 0.000) 0.028 16.968 ( 1.921 -0.000 0.000) 1.921 17.422 ( -0.670 0.000 0.000) 0.670 17.791 ( 1.449 -0.000 0.000) 1.449 18.372 ( 8.569 -0.000 0.000) 8.569 ======================= Grid point 50 (32/180) ======================= q-point: (-0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.222 3.041 0.000) 3.049 1.007 ( -8.982 7.484 0.000) 11.691 1.490 ( -0.133 -5.876 0.000) 5.878 1.668 ( -3.379 -1.635 0.000) 3.754 2.157 ( -7.267 4.650 0.000) 8.627 2.424 ( 3.538 0.166 0.000) 3.542 2.714 ( 1.988 4.226 0.000) 4.670 2.777 ( 0.517 -3.268 0.000) 3.308 2.996 ( -3.420 0.703 0.000) 3.491 3.206 ( -2.432 0.158 0.000) 2.437 3.291 ( 5.071 -3.433 0.000) 6.124 3.669 ( -10.616 -0.344 0.000) 10.621 4.596 ( 1.313 0.532 0.000) 1.417 7.542 ( 0.113 -0.049 0.000) 0.123 8.115 ( -1.035 -0.144 0.000) 1.045 8.441 ( -3.736 -0.384 0.000) 3.755 14.693 ( 0.008 0.236 0.000) 0.236 16.253 ( -0.131 -0.018 0.000) 0.132 16.392 ( 1.561 0.606 0.000) 1.675 16.795 ( -0.037 0.033 0.000) 0.049 17.007 ( 2.267 0.547 0.000) 2.332 17.413 ( -0.484 -0.440 0.000) 0.655 17.815 ( 0.938 -0.424 0.000) 1.030 18.532 ( 8.313 0.858 0.000) 8.357 ======================= Grid point 51 (33/180) ======================= q-point: (-0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -6.786 8.117 0.000) 10.580 0.911 ( -0.232 6.782 0.000) 6.786 1.518 ( -1.161 -6.534 0.000) 6.636 1.640 ( -1.576 -3.508 0.000) 3.846 1.969 ( -5.336 12.921 0.000) 13.980 2.475 ( 1.891 0.289 0.000) 1.912 2.726 ( 2.006 3.210 0.000) 3.786 2.807 ( 0.452 -1.819 0.000) 1.874 2.933 ( -2.176 1.643 0.000) 2.727 3.163 ( -1.925 -0.024 0.000) 1.925 3.409 ( 2.533 -3.692 0.000) 4.477 3.507 ( -5.910 -4.305 0.000) 7.312 4.610 ( 0.807 1.179 0.000) 1.428 7.544 ( 0.072 -0.108 0.000) 0.130 8.101 ( -0.600 -0.319 0.000) 0.679 8.382 ( -2.584 -0.265 0.000) 2.597 14.690 ( -0.024 0.512 0.000) 0.513 16.251 ( -0.077 -0.040 0.000) 0.087 16.409 ( 0.881 1.329 0.000) 1.594 16.794 ( -0.026 0.071 0.000) 0.075 17.040 ( 1.652 1.035 0.000) 1.949 17.411 ( -0.234 -0.962 0.000) 0.990 17.834 ( 0.496 -1.016 0.000) 1.131 18.665 ( 5.766 0.266 0.000) 5.772 ======================= Grid point 52 (34/180) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.658 ( -0.000 8.982 0.000) 8.982 0.845 ( -0.000 9.696 0.000) 9.696 1.566 ( 0.000 -9.121 0.000) 9.121 1.657 ( 0.000 -4.554 0.000) 4.554 1.780 ( -0.000 20.965 0.000) 20.965 2.490 ( -0.000 0.374 0.000) 0.374 2.731 ( -0.000 2.359 0.000) 2.359 2.813 ( -0.000 0.272 0.000) 0.272 2.895 ( -0.000 2.470 0.000) 2.470 3.143 ( 0.000 -0.223 0.000) 0.223 3.401 ( -0.000 0.382 0.000) 0.382 3.556 ( 0.000 -11.352 0.000) 11.352 4.607 ( -0.000 1.750 0.000) 1.750 7.546 ( 0.000 -0.158 0.000) 0.158 8.098 ( 0.000 -0.465 0.000) 0.465 8.355 ( -0.000 0.128 0.000) 0.128 14.685 ( -0.000 0.740 0.000) 0.740 16.251 ( 0.000 -0.058 0.000) 0.058 16.405 ( -0.000 1.939 0.000) 1.939 16.793 ( -0.000 0.101 0.000) 0.101 17.048 ( -0.000 1.332 0.000) 1.332 17.418 ( 0.000 -1.395 0.000) 1.395 17.848 ( 0.000 -1.465 0.000) 1.465 18.729 ( 0.000 -0.988 0.000) 0.988 ======================= Grid point 61 (35/180) ======================= q-point: (-0.55 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.858 ( -7.921 0.000 0.000) 7.921 0.965 ( 0.104 -0.000 0.000) 0.104 1.459 ( -0.974 0.000 0.000) 0.974 1.612 ( -1.778 0.000 0.000) 1.778 2.075 ( -3.544 0.000 0.000) 3.544 2.477 ( 1.877 -0.000 0.000) 1.877 2.759 ( -0.068 0.000 0.000) 0.068 2.786 ( 2.663 -0.000 0.000) 2.663 2.945 ( -2.087 0.000 0.000) 2.087 3.163 ( -2.022 0.000 0.000) 2.022 3.365 ( 3.639 -0.000 0.000) 3.639 3.484 ( -7.682 0.000 0.000) 7.682 4.619 ( 0.840 -0.000 0.000) 0.840 7.543 ( 0.068 -0.000 0.000) 0.068 8.098 ( -0.612 0.000 0.000) 0.612 8.380 ( -2.358 0.000 0.000) 2.358 14.694 ( -0.007 0.000 0.000) 0.007 16.251 ( -0.079 0.000 0.000) 0.079 16.419 ( 0.926 -0.000 0.000) 0.926 16.794 ( -0.024 0.000 0.000) 0.024 17.048 ( 1.636 -0.000 0.000) 1.636 17.404 ( -0.267 0.000 0.000) 0.267 17.826 ( 0.433 -0.000 0.000) 0.433 18.666 ( 5.136 -0.000 0.000) 5.136 ======================= Grid point 63 (36/180) ======================= q-point: (-0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.761 ( -0.000 3.974 0.000) 3.974 0.951 ( -0.000 3.889 0.000) 3.889 1.462 ( 0.000 -4.068 0.000) 4.068 1.603 ( 0.000 -2.155 0.000) 2.155 2.009 ( -0.000 8.542 0.000) 8.542 2.494 ( -0.000 0.139 0.000) 0.139 2.755 ( -0.000 0.798 0.000) 0.798 2.816 ( -0.000 0.137 0.000) 0.137 2.921 ( -0.000 0.915 0.000) 0.915 3.140 ( 0.000 -0.085 0.000) 0.085 3.406 ( -0.000 0.145 0.000) 0.145 3.422 ( 0.000 -5.344 0.000) 5.344 4.625 ( -0.000 0.623 0.000) 0.623 7.544 ( 0.000 -0.059 0.000) 0.059 8.093 ( 0.000 -0.175 0.000) 0.175 8.357 ( -0.000 0.048 0.000) 0.048 14.692 ( -0.000 0.279 0.000) 0.279 16.250 ( 0.000 -0.022 0.000) 0.022 16.426 ( -0.000 0.722 0.000) 0.722 16.794 ( -0.000 0.038 0.000) 0.038 17.062 ( -0.000 0.540 0.000) 0.540 17.403 ( 0.000 -0.524 0.000) 0.524 17.832 ( 0.000 -0.586 0.000) 0.586 18.718 ( 0.000 -0.370 0.000) 0.370 ======================= Grid point 125 (37/180) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 0.000 0.000 10.215) 10.215 0.363 ( 0.000 0.000 18.848) 18.848 1.043 ( 0.000 0.000 45.530) 45.530 1.933 ( 0.000 0.000 -16.009) 16.009 2.181 ( 0.000 0.000 13.433) 13.433 2.460 ( 0.000 0.000 -0.838) 0.838 2.530 ( 0.000 0.000 0.623) 0.623 2.533 ( 0.000 0.000 -0.963) 0.963 2.802 ( 0.000 0.000 0.210) 0.210 3.313 ( 0.000 0.000 -2.393) 2.393 3.580 ( 0.000 0.000 23.649) 23.649 3.822 ( 0.000 0.000 41.698) 41.698 4.314 ( 0.000 0.000 -15.727) 15.727 7.345 ( 0.000 0.000 -19.825) 19.825 8.003 ( 0.000 0.000 -11.715) 11.715 8.236 ( 0.000 0.000 -10.850) 10.850 14.712 ( 0.000 0.000 5.052) 5.052 16.315 ( 0.000 0.000 5.649) 5.649 16.400 ( 0.000 0.000 9.207) 9.207 17.004 ( 0.000 0.000 1.891) 1.891 17.471 ( 0.000 0.000 -2.546) 2.546 17.615 ( 0.000 0.000 -11.632) 11.632 18.095 ( 0.000 0.000 8.643) 8.643 19.976 ( 0.000 0.000 -6.142) 6.142 ======================= Grid point 126 (38/180) ======================= q-point: ( 0.09 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 9.468 1.668 8.994) 13.165 0.502 ( 7.800 -16.186 11.128) 21.135 1.078 ( 2.807 -2.790 43.240) 43.421 1.976 ( 4.500 1.431 -16.640) 17.297 2.086 ( -4.180 1.194 17.432) 17.966 2.449 ( -1.136 -0.015 -0.875) 1.434 2.555 ( 3.178 2.373 -1.760) 4.339 2.633 ( 3.029 1.823 -5.203) 6.291 2.894 ( 9.447 1.053 -3.439) 10.109 3.331 ( -1.801 -8.000 -5.420) 9.829 3.613 ( 3.412 -0.460 23.611) 23.860 3.835 ( 1.279 -0.329 41.808) 41.829 4.317 ( 0.005 -0.789 -15.719) 15.739 7.345 ( -0.020 0.008 -19.748) 19.748 8.007 ( 0.548 0.166 -11.636) 11.650 8.323 ( 7.400 0.991 -16.698) 18.291 14.711 ( -0.032 -0.043 5.324) 5.325 16.317 ( 0.038 -0.367 5.638) 5.650 16.399 ( -0.331 -0.478 9.130) 9.149 16.985 ( -1.082 2.460 1.280) 2.977 17.468 ( -0.173 0.541 -2.509) 2.573 17.602 ( -0.738 1.789 -8.496) 8.714 18.080 ( -0.872 1.885 9.143) 9.376 19.061 ( -60.399 12.917 53.781) 81.898 ======================= Grid point 127 (39/180) ======================= q-point: ( 0.18 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 8.169 0.220 8.547) 11.825 0.810 ( 10.391 -15.707 7.099) 20.126 1.192 ( 5.664 -5.864 36.706) 37.601 2.010 ( -0.314 2.741 12.533) 12.833 2.081 ( 3.592 -0.348 -15.687) 16.097 2.423 ( -1.400 0.118 -2.514) 2.880 2.573 ( 1.240 6.441 -1.553) 6.741 2.663 ( 2.632 -1.008 -1.398) 3.146 3.031 ( 6.462 4.811 -3.484) 8.778 3.335 ( -3.667 -5.732 -6.990) 9.755 3.724 ( 6.916 -3.136 23.129) 24.344 3.872 ( 2.205 -0.488 42.024) 42.084 4.326 ( 0.010 -1.327 -15.669) 15.726 7.344 ( -0.054 0.030 -19.560) 19.560 8.020 ( 0.898 0.283 -11.458) 11.497 8.438 ( 5.583 2.697 -17.851) 18.897 14.713 ( 0.134 -0.212 5.580) 5.585 16.321 ( 0.009 -0.435 5.653) 5.670 16.394 ( -0.674 -0.693 8.806) 8.859 16.922 ( -2.610 5.174 0.165) 5.798 17.457 ( -0.293 0.928 -2.220) 2.425 17.554 ( -2.174 4.073 7.008) 8.392 17.991 ( -10.335 3.905 25.460) 27.753 18.197 ( -22.336 -7.534 28.703) 37.142 ======================= Grid point 128 (40/180) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 6.569 0.038 7.239) 9.775 1.097 ( 8.793 -10.864 15.758) 21.063 1.375 ( 7.195 -9.789 23.284) 26.263 1.985 ( 0.089 2.755 12.373) 12.676 2.128 ( 0.395 -0.464 -16.719) 16.730 2.401 ( -0.635 0.405 -7.794) 7.830 2.542 ( 0.982 5.310 1.184) 5.529 2.722 ( 1.955 -0.686 -1.426) 2.515 3.080 ( 3.314 6.340 -1.395) 7.289 3.284 ( -3.960 -1.659 -4.714) 6.376 3.902 ( 6.154 -4.393 25.005) 26.123 3.928 ( 4.966 -0.930 39.055) 39.381 4.336 ( -0.005 -1.376 -15.502) 15.563 7.343 ( -0.086 0.055 -19.352) 19.352 8.036 ( 0.958 0.312 -11.272) 11.317 8.498 ( 3.157 2.862 -14.922) 15.518 14.719 ( 0.275 -0.329 5.598) 5.615 16.324 ( -0.008 -0.311 5.707) 5.715 16.383 ( -0.980 -0.504 7.911) 7.987 16.816 ( -3.760 5.460 -0.228) 6.633 17.443 ( -0.390 1.052 -0.062) 1.124 17.473 ( -2.804 2.432 29.096) 29.332 17.769 ( -9.286 -5.982 7.665) 13.445 18.078 ( -2.995 -2.767 3.215) 5.193 ======================= Grid point 129 (41/180) ======================= q-point: ( 0.36 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 4.203 0.323 6.669) 7.890 1.299 ( 6.027 -5.650 30.449) 31.550 1.590 ( 6.331 -11.131 7.549) 14.865 1.973 ( 0.979 2.961 6.538) 7.244 2.106 ( -2.715 -0.751 -10.713) 11.077 2.385 ( -0.759 0.954 -12.409) 12.468 2.547 ( 2.984 3.195 2.243) 4.914 2.732 ( -1.212 -0.130 -1.546) 1.968 3.064 ( 0.265 6.343 -0.662) 6.383 3.237 ( -1.453 -0.453 -3.056) 3.414 3.961 ( 1.763 -0.576 41.223) 41.265 4.105 ( 7.356 -3.769 21.723) 23.243 4.345 ( -0.001 -1.008 -15.210) 15.243 7.341 ( -0.085 0.057 -19.199) 19.199 8.050 ( 0.721 0.241 -11.134) 11.160 8.523 ( 1.586 2.026 -12.463) 12.726 14.727 ( 0.264 -0.294 5.569) 5.583 16.325 ( 0.011 -0.179 5.808) 5.811 16.366 ( -0.995 -0.120 6.132) 6.213 16.720 ( -2.668 3.022 -0.963) 4.144 17.424 ( -0.967 0.290 32.688) 32.704 17.432 ( -0.496 0.807 0.306) 0.996 17.691 ( -3.885 -4.027 -5.271) 7.687 18.055 ( -1.241 -1.443 0.591) 1.993 ======================= Grid point 130 (42/180) ======================= q-point: ( 0.45 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 1.430 0.208 6.600) 6.756 1.408 ( 2.294 -1.870 39.665) 39.776 1.746 ( 2.622 -5.311 -0.353) 5.934 1.978 ( 1.302 1.821 -1.732) 2.830 2.058 ( -2.312 -0.688 -4.997) 5.549 2.362 ( -0.597 0.799 -12.895) 12.933 2.600 ( 3.760 1.069 2.745) 4.777 2.686 ( -3.197 0.086 -1.808) 3.674 3.021 ( -0.526 2.610 -0.641) 2.739 3.228 ( -0.013 -0.010 -2.507) 2.507 3.988 ( 0.664 -0.181 41.736) 41.742 4.226 ( 2.830 -1.448 20.084) 20.334 4.351 ( 0.025 -0.384 -14.679) 14.684 7.339 ( -0.036 0.025 -19.126) 19.126 8.058 ( 0.267 0.090 -11.064) 11.068 8.532 ( 0.483 0.723 -11.250) 11.284 14.732 ( 0.108 -0.117 5.559) 5.561 16.327 ( 0.016 -0.066 5.988) 5.989 16.351 ( -0.439 0.029 4.327) 4.349 16.673 ( -0.865 0.840 -1.370) 1.825 17.413 ( -0.225 -0.046 35.205) 35.206 17.422 ( -0.143 0.329 -3.484) 3.502 17.664 ( -1.166 -1.302 -7.252) 7.460 18.048 ( -0.362 -0.513 -0.551) 0.835 ======================= Grid point 137 (43/180) ======================= q-point: ( 0.09 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 8.746 -0.000 11.462) 14.417 0.634 ( 13.422 -0.000 3.808) 13.952 1.150 ( 5.635 -0.000 39.560) 39.959 2.033 ( -1.646 0.000 16.892) 16.972 2.074 ( 4.315 -0.000 -20.377) 20.829 2.423 ( -1.379 0.000 -2.575) 2.922 2.639 ( 4.465 -0.000 -0.595) 4.505 2.648 ( -1.318 0.000 -4.461) 4.651 3.084 ( 7.521 -0.000 -8.760) 11.545 3.266 ( -1.679 0.000 -0.998) 1.953 3.700 ( 5.967 -0.000 24.378) 25.098 3.869 ( 2.345 -0.000 42.289) 42.354 4.316 ( 0.109 -0.000 -15.677) 15.677 7.345 ( -0.048 0.000 -19.593) 19.594 8.022 ( 0.879 -0.000 -11.448) 11.482 8.460 ( 5.604 -0.000 -19.822) 20.599 14.711 ( 0.105 -0.000 5.573) 5.574 16.317 ( 0.102 -0.000 5.640) 5.641 16.389 ( -0.574 0.000 9.005) 9.023 16.963 ( -2.403 0.000 0.538) 2.463 17.465 ( -0.340 0.000 -2.629) 2.651 17.595 ( -0.818 0.000 -11.269) 11.298 18.070 ( -1.109 0.000 7.161) 7.246 18.084 ( -38.669 0.000 72.051) 81.772 ======================= Grid point 138 (44/180) ======================= q-point: ( 0.18 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 9.454 6.403 7.413) 13.614 0.921 ( 11.068 -10.800 6.823) 16.903 1.281 ( 6.708 -2.926 33.648) 34.435 2.014 ( -0.151 1.003 13.264) 13.303 2.121 ( 0.259 -0.329 -17.172) 17.177 2.404 ( -0.452 0.100 -7.948) 7.962 2.608 ( -0.924 2.791 -1.149) 3.156 2.713 ( 2.471 -0.423 -1.064) 2.723 3.163 ( 3.247 4.119 -5.159) 7.357 3.249 ( -2.065 -2.473 -2.724) 4.219 3.843 ( 7.609 -2.503 25.449) 26.680 3.923 ( 3.570 -0.083 41.673) 41.826 4.321 ( 0.259 -0.548 -15.580) 15.592 7.343 ( -0.083 0.021 -19.385) 19.385 8.039 ( 0.904 0.116 -11.252) 11.289 8.531 ( 2.616 1.303 -16.682) 16.936 14.716 ( 0.295 -0.116 5.630) 5.639 16.320 ( 0.106 -0.139 5.667) 5.670 16.377 ( -0.749 -0.229 8.458) 8.494 16.883 ( -4.869 2.718 -0.203) 5.579 17.455 ( -0.486 0.420 -2.493) 2.574 17.536 ( -4.803 6.213 22.510) 23.841 17.654 ( -9.841 -8.551 21.184) 24.874 18.051 ( -1.231 -0.798 5.413) 5.608 ======================= Grid point 139 (45/180) ======================= q-point: ( 0.27 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 7.562 7.861 5.914) 12.408 1.190 ( 8.609 -9.589 16.763) 21.144 1.440 ( 5.910 -7.217 22.261) 24.136 2.010 ( 0.852 1.861 7.937) 8.197 2.095 ( -2.941 -0.718 -10.451) 10.881 2.398 ( -0.186 0.719 -13.206) 13.227 2.588 ( 1.057 2.139 1.090) 2.623 2.730 ( -0.942 -0.184 -1.601) 1.867 3.160 ( -0.366 5.513 -3.410) 6.493 3.221 ( -1.351 -1.247 -2.105) 2.795 3.951 ( 2.389 -0.897 39.212) 39.295 4.053 ( 8.122 -2.660 26.070) 27.435 4.332 ( 0.389 -0.662 -15.390) 15.409 7.341 ( -0.098 0.037 -19.213) 19.214 8.053 ( 0.626 0.144 -11.112) 11.131 8.551 ( 0.777 1.499 -13.452) 13.558 14.723 ( 0.361 -0.171 5.592) 5.606 16.323 ( 0.088 -0.136 5.744) 5.747 16.364 ( -0.769 -0.128 7.078) 7.121 16.765 ( -4.521 2.649 -0.701) 5.287 17.433 ( -1.942 0.920 35.582) 35.647 17.442 ( -0.853 0.473 0.247) 1.006 17.625 ( -1.386 -4.276 -7.143) 8.440 18.039 ( -0.620 -0.727 2.940) 3.091 ======================= Grid point 140 (46/180) ======================= q-point: ( 0.36 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 4.633 8.563 5.732) 11.298 1.373 ( 5.126 -3.553 33.959) 34.527 1.607 ( 3.966 -11.185 5.440) 13.055 2.002 ( -1.633 1.086 -3.295) 3.834 2.054 ( -0.151 0.080 -0.994) 1.009 2.383 ( -0.415 1.584 -14.253) 14.347 2.615 ( 2.456 0.865 2.663) 3.725 2.687 ( -3.281 -0.023 -2.478) 4.112 3.083 ( -2.540 5.016 -1.600) 5.846 3.217 ( -0.542 -1.271 -2.274) 2.661 3.985 ( 0.981 -0.183 41.362) 41.374 4.199 ( 4.609 -1.877 21.751) 22.314 4.345 ( 0.492 -0.386 -15.048) 15.061 7.339 ( -0.066 0.025 -19.125) 19.125 8.060 ( 0.141 0.071 -11.053) 11.054 8.544 ( -0.436 0.855 -11.618) 11.658 14.731 ( 0.270 -0.089 5.565) 5.572 16.325 ( 0.070 -0.099 5.887) 5.888 16.352 ( -0.376 0.066 4.988) 5.003 16.688 ( -2.142 1.069 -1.385) 2.766 17.413 ( -0.249 0.010 35.882) 35.883 17.427 ( -0.595 0.247 -3.417) 3.477 17.642 ( 0.840 -1.522 -8.047) 8.233 18.040 ( 0.217 -0.523 0.532) 0.777 ======================= Grid point 141 (47/180) ======================= q-point: (-0.55 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 1.651 8.451 6.022) 10.508 1.434 ( 0.534 1.454 40.856) 40.885 1.728 ( 0.535 -7.410 -1.482) 7.576 1.951 ( -3.070 -1.835 -2.195) 4.196 2.080 ( 3.022 2.153 -4.244) 5.637 2.367 ( 0.255 1.416 -13.891) 13.966 2.588 ( -4.984 -0.367 2.621) 5.643 2.684 ( 2.884 -0.145 -0.807) 2.999 3.014 ( -1.812 1.539 -0.712) 2.482 3.216 ( -0.653 -1.651 -2.553) 3.110 3.991 ( -0.380 0.202 41.760) 41.763 4.240 ( -1.063 0.443 19.955) 19.988 4.355 ( 0.503 0.204 -14.731) 14.741 7.339 ( 0.002 -0.015 -19.117) 19.117 8.057 ( -0.405 -0.080 -11.073) 11.080 8.524 ( -1.415 -0.287 -11.085) 11.178 14.734 ( 0.072 0.108 5.552) 5.553 16.327 ( 0.047 -0.028 6.049) 6.049 16.351 ( 0.425 0.070 3.688) 3.713 16.664 ( -0.191 -0.322 -1.378) 1.428 17.414 ( 0.324 0.073 34.560) 34.561 17.418 ( -0.361 -0.305 -3.456) 3.488 17.679 ( 2.755 0.694 -6.596) 7.182 18.054 ( 1.129 0.252 -1.452) 1.856 ======================= Grid point 142 (48/180) ======================= q-point: (-0.45 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -1.029 7.998 6.282) 10.222 1.378 ( -3.562 5.077 35.523) 36.061 1.712 ( -4.052 3.195 1.962) 5.521 1.924 ( -1.755 -3.502 4.790) 6.188 2.122 ( 2.617 1.856 -10.824) 11.290 2.375 ( 0.787 -0.123 -12.809) 12.834 2.501 ( -4.523 -2.581 3.896) 6.503 2.733 ( 1.623 -0.022 -0.669) 1.755 2.991 ( -1.448 -3.049 0.274) 3.387 3.228 ( 1.102 -1.596 -3.380) 3.897 3.969 ( -1.528 0.514 41.865) 41.896 4.155 ( -6.252 2.776 19.901) 21.044 4.360 ( 0.486 0.951 -15.151) 15.188 7.340 ( 0.068 -0.055 -19.173) 19.173 8.046 ( -0.847 -0.260 -11.160) 11.195 8.495 ( -2.409 -1.599 -11.605) 11.960 14.732 ( -0.126 0.329 5.539) 5.550 16.328 ( 0.061 0.096 5.953) 5.955 16.367 ( 1.135 0.027 4.510) 4.651 16.682 ( 1.198 -1.943 -1.125) 2.545 17.417 ( -0.086 -0.871 -1.420) 1.668 17.425 ( 0.984 0.117 32.926) 32.941 17.738 ( 4.637 2.227 -3.880) 6.443 18.079 ( 2.401 1.660 -2.764) 4.020 ======================= Grid point 143 (49/180) ======================= q-point: (-0.36 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -3.445 7.669 6.501) 10.628 1.236 ( -5.837 8.224 26.042) 27.927 1.547 ( -6.532 11.378 10.513) 16.812 1.933 ( -0.579 -4.170 11.442) 12.192 2.132 ( -1.405 0.097 -16.213) 16.274 2.388 ( 0.139 -1.536 -5.658) 5.864 2.472 ( -1.044 -3.337 0.748) 3.575 2.733 ( -1.331 0.854 -1.216) 1.995 2.989 ( -2.463 -5.351 0.680) 5.930 3.290 ( 4.247 -0.962 -5.136) 6.733 3.929 ( -2.150 0.689 42.062) 42.122 3.980 ( -8.889 4.133 19.905) 22.188 4.360 ( 0.432 1.631 -15.485) 15.576 7.342 ( 0.090 -0.068 -19.292) 19.292 8.030 ( -1.052 -0.410 -11.305) 11.361 8.454 ( -3.641 -2.690 -12.962) 13.730 14.725 ( -0.220 0.461 5.539) 5.563 16.328 ( 0.133 0.259 5.816) 5.823 16.390 ( 1.299 0.343 6.504) 6.641 16.739 ( 2.212 -4.456 -0.598) 5.010 17.426 ( 0.083 -1.307 -1.453) 1.956 17.454 ( 2.041 -0.343 32.590) 32.655 17.826 ( 6.441 1.966 2.994) 7.370 18.129 ( 5.512 3.760 -2.569) 7.150 ======================= Grid point 144 (50/180) ======================= q-point: (-0.27 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -5.415 7.404 6.765) 11.398 1.037 ( -6.596 13.476 14.670) 20.984 1.333 ( -5.623 12.765 25.007) 28.634 1.957 ( -0.598 -4.272 11.856) 12.616 2.070 ( -5.019 -2.147 -12.599) 13.730 2.414 ( 1.326 -1.308 -0.750) 2.008 2.490 ( -0.272 -3.483 -3.255) 4.775 2.682 ( -2.546 1.530 -0.791) 3.074 2.963 ( -4.375 -4.212 -0.529) 6.096 3.387 ( 5.437 1.045 -8.352) 10.020 3.780 ( -8.300 3.746 21.156) 23.033 3.883 ( -1.990 0.915 40.915) 40.974 4.352 ( 0.287 2.094 -15.716) 15.857 7.344 ( 0.068 -0.050 -19.468) 19.468 8.014 ( -0.952 -0.479 -11.484) 11.533 8.393 ( -5.204 -2.968 -14.504) 15.692 14.718 ( -0.169 0.433 5.547) 5.567 16.328 ( 0.169 0.501 5.732) 5.757 16.407 ( 0.945 0.909 8.045) 8.151 16.827 ( 2.317 -6.771 0.003) 7.156 17.439 ( 0.148 -1.485 -1.646) 2.221 17.507 ( 2.525 -1.794 25.004) 25.195 17.947 ( 5.270 -2.360 13.232) 14.437 18.286 ( 16.886 4.279 8.007) 19.172 ======================= Grid point 145 (51/180) ======================= q-point: (-0.18 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -5.802 7.284 7.082) 11.699 0.793 ( -5.103 20.357 8.592) 22.678 1.167 ( -2.826 9.449 37.926) 39.188 1.934 ( -4.734 -4.093 -10.394) 12.132 2.047 ( 0.932 -4.110 14.927) 15.511 2.447 ( 1.205 -0.465 -0.448) 1.367 2.498 ( -1.701 -3.210 -4.701) 5.942 2.634 ( -1.279 1.666 -0.177) 2.108 2.877 ( -6.405 -1.103 -1.109) 6.593 3.457 ( 3.873 5.806 -13.667) 15.346 3.630 ( -4.759 1.871 22.331) 22.909 3.844 ( -1.291 0.844 41.241) 41.270 4.340 ( 0.104 2.123 -15.825) 15.967 7.345 ( 0.029 -0.024 -19.656) 19.656 8.003 ( -0.566 -0.448 -11.649) 11.672 8.302 ( -5.810 -1.584 -13.914) 15.162 14.713 ( -0.040 0.251 5.465) 5.471 16.326 ( 0.086 0.744 5.656) 5.705 16.412 ( 0.439 1.172 8.766) 8.855 16.914 ( 1.294 -6.625 0.357) 6.759 17.452 ( 0.119 -1.401 -2.022) 2.463 17.563 ( 1.373 -2.593 9.583) 10.022 18.034 ( 1.488 -3.834 12.209) 12.884 18.808 ( 33.486 -16.312 33.077) 49.814 ======================= Grid point 146 (52/180) ======================= q-point: (-0.09 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( -0.000 7.485 8.013) 10.965 0.574 ( -0.000 22.157 11.028) 24.749 1.084 ( -0.000 5.745 43.420) 43.798 1.909 ( 0.000 -3.234 -13.820) 14.194 2.117 ( 0.000 -6.707 18.166) 19.365 2.461 ( -0.000 0.059 -0.973) 0.974 2.488 ( 0.000 -2.118 -3.152) 3.797 2.590 ( -0.000 4.023 0.729) 4.089 2.802 ( -0.000 0.122 0.275) 0.301 3.429 ( -0.000 10.839 -14.144) 17.819 3.581 ( -0.000 0.099 23.686) 23.686 3.826 ( -0.000 0.576 41.643) 41.647 4.327 ( -0.000 1.593 -15.777) 15.857 7.345 ( 0.000 -0.010 -19.772) 19.772 8.000 ( 0.000 -0.330 -11.721) 11.725 8.236 ( -0.000 0.080 -10.857) 10.857 14.712 ( -0.000 0.067 5.261) 5.261 16.321 ( -0.000 0.724 5.623) 5.669 16.408 ( -0.000 0.962 9.052) 9.103 16.969 ( 0.000 -4.655 0.975) 4.756 17.463 ( 0.000 -1.059 -2.308) 2.540 17.594 ( 0.000 -2.341 -2.173) 3.194 18.071 ( 0.000 -2.890 10.385) 10.779 19.523 ( 0.000 -45.275 22.024) 50.347 ======================= Grid point 149 (53/180) ======================= q-point: ( 0.18 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 9.733 -0.000 5.624) 11.241 1.064 ( 8.762 -0.000 8.373) 12.119 1.389 ( 5.530 -0.000 30.944) 31.434 2.025 ( 1.029 -0.000 9.030) 9.089 2.088 ( -3.207 0.000 -11.002) 11.460 2.404 ( 0.086 -0.000 -13.712) 13.712 2.606 ( 0.127 -0.000 0.591) 0.604 2.728 ( -0.849 0.000 -1.384) 1.624 3.206 ( -0.032 0.000 -5.095) 5.095 3.209 ( -1.780 0.000 -1.629) 2.413 3.941 ( 3.216 -0.000 37.516) 37.653 4.033 ( 7.978 -0.000 29.287) 30.354 4.327 ( 0.542 -0.000 -15.488) 15.497 7.342 ( -0.102 0.000 -19.217) 19.218 8.054 ( 0.591 -0.000 -11.104) 11.119 8.563 ( 0.421 -0.000 -13.911) 13.917 14.722 ( 0.396 -0.000 5.601) 5.615 16.322 ( 0.122 -0.000 5.728) 5.730 16.362 ( -0.665 0.000 7.372) 7.401 16.787 ( -5.478 0.000 -0.604) 5.511 17.444 ( -3.603 0.000 42.495) 42.647 17.445 ( -0.713 0.000 -2.923) 3.009 17.587 ( 0.945 -0.000 -10.200) 10.244 18.033 ( -0.473 0.000 3.694) 3.724 ======================= Grid point 150 (54/180) ======================= q-point: ( 0.27 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 7.293 12.373 4.708) 15.114 1.265 ( 6.889 -10.935 13.791) 18.900 1.485 ( 3.175 -3.599 26.166) 26.603 2.010 ( -4.365 0.186 -6.251) 7.627 2.057 ( 2.189 0.209 3.443) 4.085 2.401 ( -0.151 0.683 -15.733) 15.749 2.625 ( 2.003 0.401 2.286) 3.066 2.685 ( -3.528 -0.145 -2.058) 4.087 3.150 ( -3.142 3.298 -2.059) 4.999 3.195 ( -1.375 -1.541 -2.960) 3.609 3.983 ( 1.292 -0.126 40.900) 40.920 4.177 ( 5.759 -0.892 23.640) 24.348 4.341 ( 0.770 -0.158 -15.361) 15.381 7.340 ( -0.084 0.011 -19.120) 19.121 8.060 ( 0.067 0.027 -11.045) 11.046 8.554 ( -1.023 0.388 -11.942) 11.992 14.730 ( 0.365 -0.033 5.568) 5.580 16.324 ( 0.098 -0.044 5.840) 5.841 16.353 ( -0.296 0.028 5.370) 5.378 16.701 ( -3.128 0.515 -1.399) 3.465 17.413 ( -0.374 0.022 36.477) 36.479 17.429 ( -0.855 0.091 -3.387) 3.494 17.624 ( 2.458 -0.723 -8.664) 9.035 18.034 ( 0.475 -0.217 1.261) 1.365 ======================= Grid point 151 (55/180) ======================= q-point: ( 0.36 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 3.740 14.129 4.726) 15.361 1.435 ( 3.938 -3.339 33.391) 33.787 1.573 ( 1.055 -10.276 7.029) 12.495 1.926 ( -4.496 -1.292 -3.258) 5.700 2.109 ( 3.668 1.389 -1.493) 4.197 2.391 ( 0.136 1.393 -16.037) 16.098 2.590 ( -5.486 0.512 0.572) 5.540 2.680 ( 2.781 -0.430 1.070) 3.011 3.056 ( -3.511 3.580 -1.065) 5.126 3.182 ( -1.482 -2.668 -2.600) 4.009 3.994 ( -0.147 0.126 41.561) 41.562 4.241 ( 0.264 -0.134 20.983) 20.985 4.357 ( 0.906 0.063 -15.174) 15.201 7.339 ( -0.024 -0.005 -19.103) 19.103 8.056 ( -0.510 -0.046 -11.077) 11.089 8.522 ( -2.101 -0.006 -11.110) 11.307 14.735 ( 0.211 0.065 5.546) 5.551 16.326 ( 0.079 -0.056 6.007) 6.008 16.353 ( 0.391 0.089 3.328) 3.352 16.662 ( -0.877 -0.018 -1.415) 1.665 17.414 ( -0.761 -0.179 -3.333) 3.423 17.415 ( 0.452 0.048 34.021) 34.024 17.686 ( 3.756 0.233 -6.218) 7.268 18.056 ( 1.765 0.038 -1.910) 2.601 ======================= Grid point 152 (56/180) ======================= q-point: (-0.55 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.620 13.627 4.869) 14.484 1.451 ( -1.064 4.437 38.775) 39.042 1.661 ( -0.748 -9.236 -0.682) 9.291 1.871 ( -3.097 -3.549 2.389) 5.282 2.164 ( 3.345 3.092 -7.425) 8.711 2.386 ( -0.060 1.460 -16.577) 16.641 2.476 ( -5.370 -0.762 4.714) 7.186 2.732 ( 2.043 -0.146 0.846) 2.216 2.976 ( -3.090 0.786 -0.084) 3.190 3.191 ( 0.480 -3.218 -2.977) 4.410 3.977 ( -1.340 0.428 41.876) 41.900 4.186 ( -5.440 1.342 19.837) 20.614 4.372 ( 0.936 0.631 -15.302) 15.343 7.339 ( 0.049 -0.037 -19.142) 19.142 8.043 ( -0.965 -0.197 -11.182) 11.226 8.477 ( -3.010 -0.858 -11.158) 11.589 14.736 ( 0.009 0.257 5.515) 5.521 16.328 ( 0.101 -0.021 6.113) 6.114 16.367 ( 1.078 -0.008 2.699) 2.906 16.662 ( 0.441 -0.827 -1.015) 1.382 17.405 ( -0.524 -0.749 -3.722) 3.833 17.429 ( 1.167 0.278 34.164) 34.185 17.760 ( 4.435 0.875 -2.541) 5.186 18.101 ( 3.567 1.177 -5.578) 6.725 ======================= Grid point 153 (57/180) ======================= q-point: (-0.45 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -2.282 12.352 4.937) 13.497 1.354 ( -3.715 7.690 30.502) 31.675 1.653 ( -3.359 1.066 4.144) 5.440 1.862 ( -1.388 -5.189 9.836) 11.207 2.150 ( -3.275 3.259 -13.324) 14.102 2.360 ( -0.759 -1.726 -1.483) 2.399 2.447 ( 0.801 -0.382 -4.950) 5.029 2.747 ( -0.430 0.870 -0.302) 1.016 2.928 ( -2.575 -2.574 1.003) 3.776 3.257 ( 3.806 -3.299 -4.294) 6.619 3.939 ( -2.068 0.693 42.456) 42.512 4.029 ( -9.047 2.391 19.077) 21.248 4.382 ( 0.879 1.363 -15.570) 15.654 7.341 ( 0.092 -0.059 -19.222) 19.223 8.024 ( -1.157 -0.378 -11.339) 11.404 8.421 ( -3.851 -1.710 -11.749) 12.482 14.732 ( -0.139 0.447 5.475) 5.495 16.331 ( 0.192 0.072 6.050) 6.053 16.392 ( 1.413 -0.083 3.947) 4.194 16.689 ( 1.132 -2.257 -0.702) 2.621 17.405 ( -0.257 -1.357 -3.285) 3.564 17.457 ( 2.067 0.500 34.346) 34.412 17.839 ( 4.216 0.111 2.512) 4.908 18.180 ( 6.579 2.803 -8.358) 11.000 ======================= Grid point 154 (58/180) ======================= q-point: (-0.36 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -4.739 10.818 4.902) 12.787 1.212 ( -3.828 10.478 23.557) 26.065 1.534 ( -3.458 11.777 11.418) 16.763 1.884 ( -1.045 -5.435 13.001) 14.130 2.025 ( -7.919 -2.582 -8.125) 11.635 2.392 ( 2.122 -1.073 -0.289) 2.395 2.470 ( 1.020 0.022 -8.471) 8.532 2.709 ( -1.879 1.988 -0.334) 2.756 2.906 ( -2.626 -3.335 0.690) 4.301 3.372 ( 5.461 -2.763 -6.821) 9.164 3.825 ( -9.330 2.215 22.035) 24.031 3.898 ( -2.036 0.997 39.212) 39.277 4.385 ( 0.676 2.086 -15.825) 15.976 7.343 ( 0.084 -0.054 -19.346) 19.347 8.006 ( -1.023 -0.525 -11.517) 11.575 8.355 ( -4.528 -1.955 -12.372) 13.319 14.725 ( -0.165 0.539 5.456) 5.485 16.334 ( 0.278 0.241 5.944) 5.956 16.417 ( 1.215 0.314 6.057) 6.185 16.739 ( 1.413 -4.618 -0.359) 4.843 17.414 ( -0.069 -1.759 -2.642) 3.175 17.498 ( 2.521 0.319 32.306) 32.406 17.916 ( 3.003 -1.892 7.838) 8.604 18.330 ( 11.798 1.859 -5.613) 13.197 ======================= Grid point 155 (59/180) ======================= q-point: (-0.27 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -4.839 9.826 4.981) 12.033 1.059 ( -2.380 14.587 17.019) 22.540 1.370 ( -1.954 17.000 22.199) 28.028 1.858 ( -5.772 -5.799 -4.918) 9.546 1.968 ( -1.095 -6.262 15.272) 16.542 2.438 ( 1.852 -0.394 -1.462) 2.392 2.479 ( -0.148 0.006 -8.618) 8.619 2.668 ( -0.287 2.632 0.370) 2.674 2.861 ( -3.994 -1.114 -0.082) 4.147 3.487 ( 4.571 -1.132 -9.966) 11.023 3.658 ( -6.241 1.388 19.322) 20.352 3.859 ( -1.269 1.038 40.807) 40.840 4.377 ( 0.337 2.603 -16.031) 16.244 7.345 ( 0.043 -0.033 -19.500) 19.500 7.995 ( -0.597 -0.592 -11.672) 11.702 8.282 ( -4.088 -1.007 -12.028) 12.744 14.719 ( -0.087 0.489 5.457) 5.480 16.336 ( 0.204 0.519 5.838) 5.865 16.430 ( 0.621 1.019 7.646) 7.738 16.807 ( 1.068 -6.871 0.077) 6.954 17.428 ( 0.018 -1.877 -2.149) 2.854 17.540 ( 1.683 -0.383 25.348) 25.407 17.978 ( 1.389 -3.422 10.682) 11.303 18.621 ( 15.810 -8.906 6.550) 19.292 ======================= Grid point 156 (60/180) ======================= q-point: (-0.18 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( -0.000 9.731 5.586) 11.220 0.905 ( -0.000 19.779 10.962) 22.614 1.229 ( -0.000 14.259 33.352) 36.272 1.839 ( 0.000 -6.035 -8.746) 10.626 2.014 ( 0.000 -6.833 20.034) 21.167 2.462 ( -0.000 0.016 -1.420) 1.420 2.470 ( 0.000 -0.243 -7.569) 7.573 2.648 ( -0.000 3.561 0.429) 3.587 2.807 ( -0.000 0.509 0.419) 0.659 3.539 ( -0.000 2.997 -18.585) 18.825 3.583 ( -0.000 0.158 23.779) 23.779 3.838 ( -0.000 0.993 41.486) 41.498 4.360 ( -0.000 2.656 -16.037) 16.255 7.345 ( 0.000 -0.020 -19.627) 19.627 7.993 ( 0.000 -0.560 -11.734) 11.748 8.238 ( -0.000 0.135 -10.875) 10.876 14.715 ( -0.000 0.347 5.440) 5.451 16.333 ( -0.000 0.775 5.716) 5.768 16.426 ( -0.000 1.362 8.436) 8.545 16.873 ( 0.000 -7.498 0.302) 7.504 17.442 ( 0.000 -1.744 -1.967) 2.629 17.563 ( 0.000 -1.353 16.256) 16.312 18.018 ( 0.000 -3.825 11.470) 12.091 18.961 ( 0.000 -26.977 18.356) 32.629 ======================= Grid point 161 (61/180) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 7.421 -0.000 3.389) 8.158 1.278 ( 2.199 -0.000 8.815) 9.085 1.512 ( 1.104 -0.000 33.216) 33.235 1.916 ( -5.111 0.000 -3.900) 6.428 2.119 ( 3.890 -0.000 -0.393) 3.910 2.402 ( 0.119 -0.000 -16.735) 16.736 2.595 ( -5.660 0.000 -1.640) 5.893 2.676 ( 2.974 -0.000 2.856) 4.124 3.095 ( -4.220 0.000 -0.651) 4.270 3.151 ( -1.760 0.000 -3.261) 3.705 3.994 ( -0.048 0.000 41.439) 41.439 4.240 ( 0.773 -0.000 21.610) 21.624 4.358 ( 1.053 -0.000 -15.408) 15.444 7.339 ( -0.034 0.000 -19.096) 19.096 8.056 ( -0.550 0.000 -11.078) 11.092 8.523 ( -2.354 0.000 -11.152) 11.397 14.736 ( 0.264 -0.000 5.544) 5.551 16.326 ( 0.084 -0.000 5.976) 5.976 16.354 ( 0.380 -0.000 3.220) 3.243 16.662 ( -1.122 0.000 -1.439) 1.824 17.412 ( -0.921 0.000 -3.808) 3.918 17.415 ( 0.516 -0.000 34.347) 34.351 17.688 ( 4.109 -0.000 -6.103) 7.357 18.056 ( 2.006 -0.000 -2.026) 2.852 ======================= Grid point 162 (62/180) ======================= q-point: (-0.64 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.203 15.009 3.646) 15.447 1.457 ( 3.540 -11.264 11.456) 16.452 1.519 ( -0.814 -0.801 29.995) 30.017 1.828 ( -4.533 -1.764 -1.055) 4.977 2.197 ( 4.463 1.138 -3.804) 5.973 2.406 ( 0.037 0.815 -20.374) 20.390 2.474 ( -6.280 0.182 3.522) 7.202 2.730 ( 2.365 -0.097 2.277) 3.285 3.001 ( -4.521 1.732 -0.281) 4.850 3.144 ( 0.215 -2.401 -2.503) 3.475 3.981 ( -1.222 0.167 41.737) 41.755 4.198 ( -5.012 0.346 20.304) 20.917 4.379 ( 1.211 0.217 -15.491) 15.540 7.339 ( 0.038 -0.013 -19.120) 19.120 8.041 ( -1.036 -0.073 -11.195) 11.243 8.469 ( -3.321 -0.248 -11.017) 11.510 14.739 ( 0.092 0.097 5.501) 5.503 16.327 ( 0.108 -0.032 6.167) 6.168 16.367 ( 0.962 -0.001 1.560) 1.833 16.655 ( 0.184 -0.195 -0.844) 0.885 17.397 ( -0.789 -0.287 -3.999) 4.086 17.432 ( 1.321 0.122 33.821) 33.847 17.768 ( 4.158 0.207 -1.789) 4.531 18.113 ( 4.238 0.401 -7.003) 8.195 ======================= Grid point 163 (63/180) ======================= q-point: (-0.55 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -3.489 13.234 2.897) 13.989 1.462 ( -1.809 6.331 34.794) 35.411 1.580 ( 0.143 -9.057 2.706) 9.454 1.783 ( -2.696 -5.018 5.640) 8.017 2.227 ( -2.311 5.864 -9.240) 11.185 2.338 ( -1.736 -1.461 -2.495) 3.373 2.448 ( 1.533 0.189 -8.457) 8.597 2.757 ( 0.469 0.444 0.843) 1.062 2.912 ( -3.717 0.156 0.559) 3.762 3.201 ( 3.432 -3.585 -2.684) 5.643 3.948 ( -1.938 0.448 42.307) 42.354 4.053 ( -9.280 0.936 19.492) 21.608 4.399 ( 1.212 0.759 -15.680) 15.745 7.340 ( 0.092 -0.033 -19.166) 19.166 8.019 ( -1.238 -0.225 -11.365) 11.434 8.403 ( -3.910 -0.753 -11.234) 11.918 14.738 ( -0.067 0.274 5.428) 5.436 16.331 ( 0.195 -0.045 6.338) 6.341 16.389 ( 1.234 -0.228 1.167) 1.713 16.668 ( 0.742 -0.698 -0.232) 1.045 17.388 ( -0.537 -0.854 -3.867) 3.996 17.464 ( 2.284 0.449 34.324) 34.403 17.837 ( 3.107 -0.246 2.779) 4.175 18.211 ( 6.705 1.355 -11.661) 13.519 ======================= Grid point 164 (64/180) ======================= q-point: (-0.45 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -6.089 11.044 2.971) 12.957 1.360 ( -2.226 9.472 27.911) 29.558 1.611 ( -0.767 -1.926 4.205) 4.688 1.794 ( -1.062 -6.577 13.291) 14.867 2.049 ( -8.829 6.245 -4.168) 11.590 2.381 ( 2.968 -0.612 -2.404) 3.868 2.476 ( 1.397 0.586 -11.612) 11.711 2.739 ( -1.157 1.895 0.021) 2.220 2.866 ( -1.979 -1.946 1.210) 3.028 3.316 ( 5.053 -4.304 -4.471) 8.003 3.848 ( -10.151 0.927 23.372) 25.498 3.911 ( -2.098 0.715 38.593) 38.657 4.412 ( 1.001 1.474 -15.923) 16.022 7.342 ( 0.097 -0.040 -19.233) 19.233 7.999 ( -1.090 -0.404 -11.548) 11.606 8.334 ( -3.969 -0.960 -11.457) 12.163 14.733 ( -0.136 0.444 5.360) 5.380 16.335 ( 0.283 -0.022 6.346) 6.352 16.415 ( 1.171 -0.494 2.406) 2.721 16.692 ( 0.830 -1.764 0.002) 1.949 17.389 ( -0.277 -1.465 -3.463) 3.770 17.509 ( 2.726 0.852 34.630) 34.748 17.891 ( 1.970 -1.368 5.993) 6.455 18.348 ( 8.599 0.716 -12.892) 15.513 ======================= Grid point 165 (65/180) ======================= q-point: (-0.36 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -5.359 9.687 3.377) 11.574 1.247 ( -1.308 11.380 24.592) 27.129 1.596 ( 1.584 8.124 7.158) 10.942 1.794 ( -5.880 -0.583 5.396) 8.002 1.876 ( -3.499 -4.098 10.948) 12.202 2.435 ( 2.190 -0.152 -2.877) 3.619 2.486 ( 0.154 0.771 -12.069) 12.095 2.707 ( -0.017 2.512 0.145) 2.516 2.844 ( -1.967 -1.034 0.700) 2.330 3.441 ( 4.297 -4.481 -7.272) 9.562 3.669 ( -7.414 0.234 21.151) 22.414 3.874 ( -1.187 0.963 40.780) 40.809 4.413 ( 0.557 2.170 -16.153) 16.308 7.344 ( 0.056 -0.031 -19.330) 19.331 7.986 ( -0.632 -0.549 -11.697) 11.726 8.271 ( -2.977 -0.458 -11.296) 11.690 14.727 ( -0.096 0.536 5.340) 5.368 16.341 ( 0.236 0.082 6.217) 6.222 16.437 ( 0.719 -0.204 4.654) 4.714 16.726 ( 0.613 -3.696 -0.054) 3.747 17.399 ( -0.089 -1.894 -2.958) 3.514 17.547 ( 1.871 1.033 32.761) 32.831 17.934 ( 1.002 -2.483 8.018) 8.453 18.526 ( 8.283 -4.373 -9.022) 13.005 ======================= Grid point 166 (66/180) ======================= q-point: (-0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -0.000 9.700 3.999) 10.492 1.143 ( -0.000 13.016 21.559) 25.184 1.503 ( -0.000 20.583 15.319) 25.658 1.735 ( 0.000 -7.508 -3.492) 8.281 1.910 ( 0.000 -7.209 18.906) 20.234 2.461 ( 0.000 -0.188 -2.202) 2.210 2.477 ( -0.000 0.908 -11.441) 11.477 2.695 ( -0.000 2.667 -0.254) 2.679 2.816 ( -0.000 0.635 0.783) 1.008 3.527 ( 0.000 -3.742 -13.880) 14.376 3.585 ( -0.000 0.163 23.882) 23.883 3.854 ( -0.000 1.111 41.263) 41.278 4.400 ( -0.000 2.622 -16.240) 16.450 7.345 ( 0.000 -0.024 -19.438) 19.438 7.984 ( 0.000 -0.616 -11.753) 11.769 8.240 ( -0.000 0.148 -10.900) 10.901 14.722 ( -0.000 0.536 5.380) 5.407 16.342 ( -0.000 0.312 6.027) 6.035 16.442 ( -0.000 0.567 6.586) 6.610 16.769 ( 0.000 -5.800 -0.013) 5.800 17.413 ( 0.000 -2.035 -2.515) 3.236 17.559 ( -0.000 0.674 28.717) 28.725 17.965 ( 0.000 -3.195 9.417) 9.945 18.685 ( 0.000 -11.908 -1.550) 12.008 ======================= Grid point 173 (67/180) ======================= q-point: (-0.64 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -6.764 0.000 0.828) 6.814 1.473 ( 3.652 -0.000 2.814) 4.610 1.519 ( -0.097 0.000 41.972) 41.972 1.736 ( -3.981 0.000 -0.276) 3.991 2.289 ( 4.456 -0.000 -4.653) 6.443 2.314 ( -7.920 0.000 -6.873) 10.486 2.450 ( 1.702 -0.000 -9.675) 9.823 2.760 ( 0.767 -0.000 1.262) 1.477 2.918 ( -4.449 0.000 0.284) 4.458 3.170 ( 3.428 -0.000 -1.688) 3.821 3.952 ( -1.885 0.000 42.204) 42.247 4.059 ( -9.367 0.000 19.773) 21.880 4.404 ( 1.334 -0.000 -15.728) 15.785 7.340 ( 0.092 -0.000 -19.144) 19.144 8.018 ( -1.269 0.000 -11.374) 11.445 8.398 ( -3.922 0.000 -11.107) 11.779 14.740 ( -0.038 0.000 5.412) 5.412 16.330 ( 0.187 -0.000 6.466) 6.469 16.387 ( 1.100 -0.000 -0.024) 1.100 16.663 ( 0.691 -0.000 0.062) 0.694 17.381 ( -0.648 0.000 -4.061) 4.112 17.468 ( 2.388 -0.000 34.217) 34.301 17.835 ( 2.771 -0.000 2.918) 4.023 18.221 ( 6.679 -0.000 -12.663) 14.316 ======================= Grid point 175 (68/180) ======================= q-point: (-0.55 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -8.726 5.874 0.868) 10.555 1.487 ( -0.571 6.569 34.006) 34.640 1.544 ( 0.980 -4.292 6.093) 7.517 1.696 ( -2.172 -5.536 5.744) 8.268 2.149 ( -7.186 4.744 -2.752) 9.040 2.370 ( 3.450 -0.767 -4.548) 5.759 2.483 ( 1.613 0.310 -13.093) 13.196 2.759 ( -0.517 0.705 -0.003) 0.874 2.850 ( -2.388 -0.358 1.382) 2.782 3.261 ( 4.790 -2.310 -2.130) 5.729 3.856 ( -10.647 0.229 23.794) 26.068 3.918 ( -2.027 0.262 38.764) 38.818 4.427 ( 1.179 0.527 -15.975) 16.028 7.342 ( 0.105 -0.015 -19.164) 19.165 7.995 ( -1.131 -0.151 -11.566) 11.622 8.325 ( -3.691 -0.274 -11.163) 11.760 14.738 ( -0.111 0.171 5.302) 5.306 16.335 ( 0.259 -0.053 6.792) 6.797 16.407 ( 0.913 -0.358 -0.793) 1.261 16.679 ( 0.734 -0.305 0.819) 1.141 17.373 ( -0.413 -0.572 -3.910) 3.973 17.519 ( 2.919 0.391 35.208) 35.331 17.876 ( 1.528 -0.514 5.506) 5.737 18.354 ( 7.151 0.190 -15.899) 17.434 ======================= Grid point 176 (69/180) ======================= q-point: (-0.45 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -6.623 6.816 1.817) 9.675 1.408 ( -0.693 10.076 29.041) 30.747 1.581 ( -0.133 -4.619 2.795) 5.401 1.725 ( -0.579 -7.790 14.326) 16.318 1.973 ( -5.086 10.587 0.729) 11.768 2.429 ( 2.097 -0.674 -4.042) 4.603 2.498 ( 0.319 0.721 -14.286) 14.308 2.739 ( -0.323 1.589 -0.462) 1.686 2.831 ( -0.490 -0.626 1.463) 1.665 3.370 ( 3.623 -4.373 -4.154) 7.036 3.670 ( -7.870 -0.005 22.806) 24.126 3.886 ( -1.113 0.589 40.754) 40.773 4.439 ( 0.696 1.203 -16.197) 16.256 7.344 ( 0.066 -0.019 -19.201) 19.201 7.979 ( -0.660 -0.329 -11.715) 11.738 8.267 ( -2.430 -0.157 -11.067) 11.332 14.734 ( -0.089 0.344 5.232) 5.244 16.340 ( 0.211 -0.106 6.836) 6.840 16.426 ( 0.570 -0.889 0.063) 1.058 16.694 ( 0.453 -0.893 0.976) 1.399 17.374 ( -0.177 -1.209 -3.602) 3.803 17.564 ( 2.056 0.936 35.567) 35.639 17.904 ( 0.727 -1.370 6.731) 6.907 18.481 ( 5.281 -1.793 -16.146) 17.082 ======================= Grid point 177 (70/180) ======================= q-point: (-0.36 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -0.000 7.870 2.637) 8.300 1.321 ( -0.000 11.118 26.513) 28.750 1.625 ( 0.000 -6.814 0.613) 6.842 1.761 ( -0.000 2.265 14.413) 14.590 1.829 ( -0.000 6.943 7.959) 10.561 2.455 ( 0.000 -0.605 -3.339) 3.394 2.492 ( -0.000 1.023 -13.871) 13.909 2.727 ( -0.000 1.621 -0.863) 1.836 2.825 ( -0.000 0.543 1.173) 1.292 3.450 ( 0.000 -5.887 -7.792) 9.766 3.587 ( -0.000 0.120 23.956) 23.957 3.869 ( -0.000 0.869 41.045) 41.054 4.434 ( -0.000 1.821 -16.294) 16.396 7.344 ( 0.000 -0.019 -19.265) 19.265 7.976 ( 0.000 -0.476 -11.770) 11.779 8.242 ( -0.000 0.114 -10.922) 10.923 14.730 ( -0.000 0.470 5.248) 5.269 16.343 ( 0.000 -0.078 6.568) 6.569 16.439 ( 0.000 -0.869 2.330) 2.487 16.710 ( 0.000 -2.136 0.508) 2.195 17.384 ( 0.000 -1.694 -3.257) 3.671 17.576 ( -0.000 1.272 34.388) 34.411 17.925 ( 0.000 -2.128 7.481) 7.777 18.564 ( 0.000 -5.078 -13.397) 14.327 ======================= Grid point 186 (71/180) ======================= q-point: (-0.55 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -7.463 0.000 0.937) 7.522 1.517 ( -0.030 0.000 42.472) 42.472 1.538 ( 0.046 -0.000 3.222) 3.222 1.633 ( -1.333 0.000 1.448) 1.968 2.063 ( -3.787 0.000 -0.452) 3.814 2.421 ( 2.078 -0.000 -4.933) 5.352 2.504 ( 0.352 -0.000 -14.863) 14.867 2.751 ( -0.574 0.000 -0.909) 1.075 2.827 ( 0.059 -0.000 1.889) 1.890 3.333 ( 3.284 -0.000 -2.335) 4.030 3.670 ( -7.945 0.000 23.237) 24.557 3.890 ( -1.086 0.000 40.727) 40.742 4.448 ( 0.744 -0.000 -16.208) 16.225 7.344 ( 0.069 -0.000 -19.152) 19.152 7.977 ( -0.670 0.000 -11.722) 11.741 8.266 ( -2.271 0.000 -11.019) 11.250 14.736 ( -0.085 0.000 5.191) 5.192 16.339 ( 0.197 -0.000 7.260) 7.263 16.418 ( 0.444 -0.000 -2.235) 2.279 16.689 ( 0.461 -0.000 1.638) 1.701 17.365 ( -0.212 0.000 -3.859) 3.864 17.571 ( 2.138 -0.000 36.273) 36.336 17.894 ( 0.630 -0.000 6.426) 6.457 18.468 ( 4.469 -0.000 -18.159) 18.701 ======================= Grid point 188 (72/180) ======================= q-point: (-0.45 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -0.000 3.284 1.518) 3.618 1.475 ( -0.000 8.851 33.619) 34.765 1.547 ( 0.000 -2.979 3.109) 4.306 1.659 ( 0.000 -7.803 10.531) 13.107 1.999 ( -0.000 7.197 0.718) 7.233 2.444 ( 0.000 -0.609 -4.564) 4.605 2.504 ( -0.000 0.422 -14.973) 14.979 2.743 ( -0.000 0.541 -1.204) 1.320 2.831 ( -0.000 0.234 1.404) 1.423 3.377 ( 0.000 -2.972 -3.349) 4.477 3.588 ( -0.000 0.044 23.990) 23.990 3.879 ( -0.000 0.328 40.910) 40.911 4.453 ( -0.000 0.646 -16.301) 16.314 7.344 ( 0.000 -0.007 -19.162) 19.162 7.971 ( 0.000 -0.178 -11.780) 11.781 8.243 ( -0.000 0.043 -10.936) 10.936 14.735 ( -0.000 0.185 5.162) 5.165 16.341 ( 0.000 -0.085 7.281) 7.281 16.425 ( 0.000 -0.668 -1.937) 2.049 16.695 ( 0.000 -0.275 1.701) 1.723 17.366 ( 0.000 -0.665 -3.740) 3.799 17.591 ( -0.000 0.582 36.460) 36.464 17.903 ( 0.000 -0.771 6.737) 6.781 18.518 ( 0.000 -1.420 -18.248) 18.303 ======================= Grid point 250 (73/180) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 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| 0.424 ( 0.000 0.000 10.326) 10.326 0.802 ( 0.000 0.000 23.855) 23.855 1.528 ( 0.000 0.000 -19.526) 19.526 1.718 ( 0.000 0.000 18.566) 18.566 2.433 ( 0.000 0.000 -1.847) 1.847 2.548 ( 0.000 0.000 1.123) 1.123 2.591 ( 0.000 0.000 2.613) 2.613 2.745 ( 0.000 0.000 33.934) 33.934 2.810 ( 0.000 0.000 7.460) 7.460 3.248 ( 0.000 0.000 -3.640) 3.640 3.867 ( 0.000 0.000 -25.863) 25.863 4.292 ( 0.000 0.000 43.117) 43.117 4.758 ( 0.000 0.000 46.976) 46.976 6.762 ( 0.000 0.000 -35.656) 35.656 7.638 ( 0.000 0.000 -23.454) 23.454 7.900 ( 0.000 0.000 -21.437) 21.437 14.907 ( 0.000 0.000 14.385) 14.385 16.465 ( 0.000 0.000 7.830) 7.830 16.615 ( 0.000 0.000 10.088) 10.088 17.064 ( 0.000 0.000 3.892) 3.892 17.212 ( 0.000 0.000 -23.569) 23.569 17.429 ( 0.000 0.000 -3.838) 3.838 18.368 ( 0.000 0.000 16.659) 16.659 19.791 ( 0.000 0.000 -11.595) 11.595 ======================= Grid point 251 (74/180) ======================= q-point: ( 0.09 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 8.469 -1.253 8.385) 11.983 0.853 ( 2.683 -6.735 21.641) 22.823 1.563 ( 3.564 -0.003 -19.282) 19.608 1.719 ( -0.145 -1.092 17.682) 17.716 2.402 ( -2.783 0.284 -2.854) 3.997 2.526 ( -1.144 1.055 3.214) 3.571 2.630 ( 3.018 -0.807 2.840) 4.222 2.754 ( 0.318 1.365 38.301) 38.327 2.860 ( 5.190 -0.091 -0.165) 5.194 3.241 ( -1.070 -0.940 -3.839) 4.094 3.870 ( 0.003 -0.660 -25.943) 25.952 4.326 ( 3.434 -0.132 42.847) 42.985 4.773 ( 1.514 -0.191 47.077) 47.102 6.762 ( 0.010 -0.013 -35.723) 35.723 7.645 ( 0.792 0.177 -23.297) 23.311 7.936 ( 3.484 0.085 -22.342) 22.612 14.910 ( 0.148 -0.264 14.495) 14.499 16.466 ( 0.031 -0.237 7.814) 7.818 16.610 ( -0.517 0.087 9.785) 9.799 17.021 ( -1.578 6.145 0.831) 6.399 17.239 ( -0.353 -6.724 -20.472) 21.551 17.420 ( -0.655 0.634 -4.167) 4.265 18.349 ( -1.453 1.132 16.323) 16.426 19.508 ( -22.938 9.070 2.515) 24.794 ======================= Grid point 252 (75/180) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 9.105 0.118 8.719) 12.607 1.006 ( 5.966 -12.095 14.807) 20.028 1.650 ( 5.088 -0.123 -18.383) 19.074 1.735 ( 0.661 -1.960 14.428) 14.575 2.334 ( -3.886 0.607 -4.496) 5.974 2.502 ( -0.575 0.682 5.815) 5.883 2.702 ( 3.682 -0.217 3.977) 5.424 2.736 ( -0.378 2.545 35.619) 35.711 2.967 ( 5.451 0.997 -1.786) 5.822 3.220 ( -1.938 -1.080 -3.928) 4.511 3.877 ( 0.072 -1.100 -26.081) 26.104 4.422 ( 6.130 -0.883 41.617) 42.075 4.816 ( 2.684 -0.324 47.364) 47.441 6.762 ( -0.010 0.003 -35.891) 35.891 7.663 ( 1.237 0.307 -22.923) 22.959 8.016 ( 4.857 0.536 -23.479) 23.982 14.917 ( 0.267 -0.480 14.755) 14.765 16.469 ( 0.037 -0.217 7.795) 7.798 16.591 ( -1.318 0.659 8.611) 8.736 16.930 ( -2.586 6.592 -0.040) 7.081 17.285 ( -0.941 -8.228 -19.415) 21.108 17.395 ( -1.201 1.223 -5.052) 5.335 18.301 ( -2.277 1.832 15.512) 15.785 18.949 ( -24.791 9.535 23.043) 35.164 ======================= Grid point 253 (76/180) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 6.575 0.335 10.958) 12.784 1.243 ( 8.396 -13.234 7.452) 17.354 1.741 ( 3.539 -0.420 -15.494) 15.898 1.773 ( 2.046 -1.856 8.439) 8.880 2.247 ( -4.588 1.086 -5.653) 7.361 2.499 ( 0.660 0.070 9.174) 9.198 2.700 ( -0.547 3.635 32.598) 32.805 2.766 ( 2.255 -0.168 3.542) 4.202 3.037 ( 3.213 2.364 -0.632) 4.039 3.187 ( -2.017 -0.547 -3.219) 3.838 3.888 ( 0.172 -1.190 -26.102) 26.130 4.560 ( 6.908 -1.674 39.218) 39.857 4.876 ( 3.269 -0.392 47.733) 47.847 6.761 ( -0.050 0.041 -36.088) 36.088 7.685 ( 1.267 0.340 -22.507) 22.545 8.100 ( 4.264 0.955 -23.327) 23.733 14.926 ( 0.315 -0.575 15.018) 15.032 16.470 ( 0.017 0.105 7.727) 7.728 16.545 ( -2.587 1.828 6.048) 6.828 16.838 ( -2.450 4.268 2.643) 5.586 17.318 ( -2.081 -7.514 -21.702) 23.060 17.360 ( -1.114 1.642 -5.611) 5.952 18.242 ( -2.199 1.880 14.810) 15.090 18.505 ( -15.181 5.895 31.992) 35.898 ======================= Grid point 254 (77/180) ======================= q-point: ( 0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 4.083 0.039 11.931) 12.611 1.501 ( 8.426 -11.505 3.033) 14.580 1.779 ( 0.409 -1.212 -7.393) 7.503 1.839 ( 3.325 -0.325 -1.881) 3.834 2.142 ( -5.256 2.089 -5.943) 8.204 2.523 ( 1.402 -0.540 16.151) 16.220 2.667 ( 0.359 3.597 23.197) 23.477 2.782 ( -0.675 0.059 3.999) 4.056 3.056 ( 0.854 2.542 3.466) 4.382 3.163 ( -0.610 -0.165 -3.082) 3.146 3.900 ( 0.178 -0.885 -25.918) 25.934 4.690 ( 5.086 -1.569 36.835) 37.218 4.941 ( 3.033 -0.424 47.732) 47.830 6.760 ( -0.066 0.058 -36.248) 36.248 7.704 ( 0.930 0.262 -22.164) 22.185 8.160 ( 2.736 0.912 -22.400) 22.585 14.936 ( 0.256 -0.476 15.184) 15.194 16.454 ( -1.851 2.094 4.505) 5.302 16.487 ( -1.155 0.370 6.376) 6.490 16.782 ( -1.248 1.536 6.148) 6.459 17.302 ( -2.512 -1.589 -17.588) 17.838 17.348 ( -0.612 -1.990 -12.818) 12.986 18.195 ( -1.400 1.366 15.461) 15.585 18.274 ( -6.480 2.687 32.003) 32.762 ======================= Grid point 255 (78/180) ======================= q-point: ( 0.45 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 1.427 -0.018 12.363) 12.445 1.710 ( 5.286 -6.148 0.555) 8.127 1.786 ( -0.382 -1.071 -8.078) 8.158 1.894 ( 2.479 0.368 -2.068) 3.249 2.021 ( -4.899 2.653 -5.296) 7.687 2.541 ( 0.160 0.055 26.670) 26.671 2.680 ( 2.849 1.198 9.181) 9.688 2.745 ( -2.846 0.117 4.638) 5.443 3.046 ( -0.075 1.015 7.830) 7.895 3.161 ( 0.150 0.021 -3.595) 3.598 3.907 ( 0.073 -0.322 -25.717) 25.719 4.765 ( 1.749 -0.593 35.923) 35.971 4.988 ( 1.347 -0.228 47.077) 47.096 6.758 ( -0.031 0.028 -36.337) 36.337 7.715 ( 0.340 0.098 -21.971) 21.973 8.189 ( 0.926 0.373 -21.673) 21.696 14.942 ( 0.099 -0.186 15.248) 15.250 16.403 ( -1.258 1.080 1.687) 2.365 16.481 ( -0.034 -0.056 7.818) 7.818 16.761 ( -0.332 0.299 7.835) 7.848 17.273 ( -0.974 -0.200 -16.863) 16.893 17.351 ( -0.316 -0.942 -15.157) 15.189 18.172 ( -0.156 0.519 20.858) 20.865 18.188 ( -1.948 0.705 25.529) 25.613 ======================= Grid point 262 (79/180) ======================= q-point: ( 0.09 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 11.585 -0.000 5.220) 12.707 0.896 ( 4.698 -0.000 20.315) 20.851 1.649 ( 5.035 -0.000 -18.546) 19.217 1.721 ( 0.824 -0.000 15.221) 15.243 2.338 ( -3.850 0.000 -4.474) 5.902 2.507 ( -0.873 0.000 5.560) 5.628 2.700 ( 3.973 -0.000 3.298) 5.164 2.756 ( -0.530 0.000 36.148) 36.152 2.975 ( 5.932 -0.000 -2.610) 6.481 3.211 ( -1.658 0.000 -3.568) 3.935 3.868 ( 0.148 -0.000 -25.981) 25.981 4.415 ( 5.881 -0.000 42.151) 42.559 4.813 ( 2.705 -0.000 47.427) 47.504 6.762 ( 0.002 -0.000 -35.865) 35.865 7.666 ( 1.217 -0.000 -22.918) 22.950 8.021 ( 4.991 -0.000 -23.772) 24.290 14.913 ( 0.288 -0.000 14.542) 14.545 16.467 ( 0.105 -0.000 7.845) 7.846 16.596 ( -1.137 0.000 9.506) 9.573 16.997 ( -3.574 0.000 2.990) 4.660 17.206 ( -0.146 0.000 -23.516) 23.517 17.405 ( -1.178 0.000 -4.512) 4.663 18.315 ( -2.445 0.000 15.595) 15.786 19.024 ( -27.523 0.000 22.479) 35.536 ======================= Grid point 263 (80/180) ======================= q-point: ( 0.18 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 9.051 6.073 8.408) 13.765 1.056 ( 7.955 -10.886 11.650) 17.819 1.739 ( 3.491 0.296 -10.595) 11.159 1.751 ( 2.614 -1.119 4.880) 5.648 2.259 ( -4.334 0.429 -6.050) 7.454 2.499 ( 0.213 0.021 9.194) 9.197 2.737 ( -0.768 1.324 32.884) 32.919 2.764 ( 2.351 -0.105 3.741) 4.420 3.064 ( 3.577 0.984 -2.630) 4.547 3.180 ( -1.669 -0.274 -3.644) 4.017 3.875 ( 0.391 -0.457 -26.002) 26.009 4.541 ( 6.820 -0.685 40.397) 40.974 4.872 ( 3.302 -0.141 47.837) 47.951 6.762 ( -0.033 0.017 -36.052) 36.052 7.689 ( 1.207 0.127 -22.505) 22.538 8.110 ( 4.289 0.390 -23.876) 24.261 14.920 ( 0.394 -0.208 14.713) 14.720 16.470 ( 0.152 -0.064 7.877) 7.879 16.563 ( -2.297 0.529 7.921) 8.264 16.901 ( -4.445 3.144 2.585) 6.027 17.223 ( -0.138 -4.132 -23.000) 23.368 17.377 ( -1.434 0.598 -5.309) 5.532 18.262 ( -2.589 0.716 14.606) 14.851 18.569 ( -18.096 2.342 33.559) 38.199 ======================= Grid point 264 (81/180) ======================= q-point: ( 0.27 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 6.354 6.219 10.753) 13.952 1.313 ( 8.676 -12.942 4.884) 16.329 1.775 ( 1.564 0.467 -0.569) 1.728 1.826 ( 3.147 -1.298 -6.756) 7.565 2.168 ( -4.507 1.309 -7.370) 8.737 2.516 ( 1.246 -0.394 15.425) 15.480 2.711 ( -0.499 2.104 26.027) 26.116 2.782 ( -0.644 -0.099 4.167) 4.218 3.094 ( 0.792 2.204 0.097) 2.344 3.157 ( -0.794 -0.489 -3.597) 3.716 3.889 ( 0.564 -0.535 -25.870) 25.882 4.669 ( 5.546 -1.091 37.961) 38.380 4.936 ( 3.100 -0.229 47.931) 48.032 6.760 ( -0.066 0.044 -36.214) 36.214 7.708 ( 0.826 0.157 -22.169) 22.185 8.171 ( 2.488 0.610 -22.890) 23.033 14.930 ( 0.426 -0.278 14.921) 14.929 16.471 ( -0.158 0.329 7.590) 7.599 16.499 ( -3.316 1.005 4.999) 6.083 16.809 ( -2.823 1.855 5.171) 6.176 17.251 ( -0.174 -3.575 -23.448) 23.719 17.347 ( -1.045 0.539 -6.487) 6.593 18.212 ( -1.948 0.854 14.043) 14.203 18.308 ( -8.352 1.694 34.939) 35.964 ======================= Grid point 265 (82/180) ======================= q-point: ( 0.36 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 3.866 6.125 11.150) 13.296 1.555 ( 6.169 -12.407 1.016) 13.893 1.798 ( 1.929 1.489 -3.948) 4.639 1.884 ( 1.781 -1.453 -2.839) 3.653 2.068 ( -4.145 3.019 -8.166) 9.643 2.538 ( 0.385 -0.317 25.685) 25.690 2.701 ( 1.221 1.432 12.457) 12.598 2.744 ( -3.093 -0.103 4.705) 5.632 3.072 ( -0.779 2.238 4.855) 5.402 3.155 ( -0.264 -0.843 -3.325) 3.441 3.903 ( 0.556 -0.219 -25.703) 25.710 4.755 ( 2.512 -0.663 36.375) 36.468 4.985 ( 1.635 -0.152 47.273) 47.301 6.759 ( -0.057 0.042 -36.314) 36.314 7.717 ( 0.204 0.078 -21.975) 21.976 8.195 ( 0.449 0.374 -21.904) 21.912 14.939 ( 0.356 -0.144 15.138) 15.143 16.419 ( -2.657 1.055 2.180) 3.595 16.479 ( 0.011 -0.169 7.829) 7.830 16.767 ( -0.930 0.435 7.499) 7.569 17.265 ( -0.003 -0.779 -20.272) 20.287 17.339 ( 0.381 -0.507 -11.366) 11.384 18.180 ( -0.854 0.452 16.028) 16.057 18.198 ( -3.051 0.586 31.013) 31.169 ======================= Grid point 266 (83/180) ======================= q-point: (-0.55 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.937 6.099 11.373) 12.939 1.688 ( -0.667 -6.634 -2.622) 7.165 1.836 ( 2.681 1.516 -1.388) 3.378 1.890 ( -2.748 1.421 -5.661) 6.451 2.009 ( 2.283 1.184 -5.234) 5.832 2.536 ( -0.474 -0.497 29.492) 29.500 2.668 ( -4.159 -0.297 6.574) 7.785 2.741 ( 2.365 -0.325 3.874) 4.551 3.044 ( -0.867 0.718 7.774) 7.855 3.155 ( -0.393 -0.869 -2.287) 2.478 3.912 ( 0.427 0.327 -25.730) 25.736 4.771 ( -0.961 0.281 35.772) 35.786 4.991 ( -1.012 0.232 46.851) 46.862 6.758 ( 0.001 0.002 -36.336) 36.336 7.714 ( -0.489 -0.085 -21.968) 21.974 8.185 ( -1.435 -0.229 -21.565) 21.614 14.945 ( 0.187 0.169 15.365) 15.367 16.389 ( -0.282 -0.737 1.208) 1.443 16.481 ( 0.051 -0.073 7.828) 7.828 16.758 ( 0.010 -0.088 8.021) 8.021 17.272 ( 0.619 -0.199 -14.421) 14.436 17.364 ( 2.158 0.791 -17.961) 18.108 18.165 ( -0.563 -0.388 26.117) 26.126 18.178 ( 0.771 -0.597 19.693) 19.717 ======================= Grid point 267 (84/180) ======================= q-point: (-0.45 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -1.973 5.835 11.080) 12.677 1.627 ( -6.250 4.314 1.457) 7.733 1.811 ( -3.147 0.869 -13.295) 13.690 1.844 ( 0.168 2.935 2.494) 3.855 2.110 ( 5.821 -2.010 -4.294) 7.507 2.529 ( -1.094 0.027 21.175) 21.203 2.611 ( -2.280 -3.380 16.879) 17.365 2.779 ( 0.787 -0.479 2.637) 2.793 3.025 ( -1.571 -1.408 5.820) 6.191 3.161 ( 0.856 -0.330 -0.805) 1.221 3.914 ( 0.278 0.942 -25.996) 26.015 4.713 ( -4.513 1.352 35.848) 36.156 4.948 ( -2.947 0.514 47.398) 47.492 6.759 ( 0.060 -0.040 -36.276) 36.276 7.700 ( -1.068 -0.283 -22.160) 22.187 8.146 ( -3.033 -0.841 -21.933) 22.158 14.944 ( -0.019 0.532 15.537) 15.546 16.417 ( 1.540 -2.663 1.912) 3.622 16.484 ( 0.362 -0.125 7.320) 7.330 16.766 ( 0.542 -0.561 7.189) 7.231 17.295 ( 1.023 -1.404 -9.978) 10.128 17.403 ( 3.651 4.041 -21.601) 22.277 18.174 ( 0.726 -1.306 17.784) 17.846 18.233 ( 4.205 -2.764 27.970) 28.419 ======================= Grid point 268 (85/180) ======================= q-point: (-0.36 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -4.731 5.289 10.197) 12.423 1.431 ( -7.278 11.134 5.174) 14.272 1.741 ( -4.580 -0.728 -15.071) 15.768 1.816 ( -0.158 4.196 5.862) 7.211 2.227 ( 4.989 -1.481 -5.021) 7.232 2.498 ( -1.399 -0.007 9.330) 9.435 2.632 ( 0.168 -5.250 32.171) 32.597 2.769 ( -1.959 0.135 2.179) 2.933 3.000 ( -2.820 -2.478 2.056) 4.281 3.194 ( 2.485 0.416 -1.168) 2.777 3.909 ( 0.174 1.480 -26.306) 26.348 4.587 ( -7.025 1.860 37.657) 38.352 4.883 ( -3.226 0.544 47.536) 47.648 6.761 ( 0.074 -0.041 -36.141) 36.141 7.679 ( -1.370 -0.447 -22.512) 22.558 8.084 ( -4.205 -1.071 -22.604) 23.016 14.937 ( -0.169 0.787 15.546) 15.567 16.460 ( 0.505 -1.669 5.981) 6.230 16.513 ( 2.132 -2.069 4.589) 5.467 16.790 ( 1.069 -2.012 4.963) 5.461 17.328 ( 0.904 -2.409 -6.765) 7.237 17.433 ( 3.668 7.430 -21.739) 23.264 18.210 ( 1.546 -2.310 15.328) 15.578 18.405 ( 10.846 -7.020 29.424) 32.136 ======================= Grid point 269 (86/180) ======================= q-point: (-0.27 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -7.024 4.730 8.890) 12.278 1.210 ( -5.569 14.167 9.856) 18.134 1.649 ( -5.264 -0.416 -17.036) 17.835 1.780 ( -0.174 4.120 11.447) 12.167 2.321 ( 3.968 -0.998 -4.554) 6.123 2.488 ( -0.184 -1.122 6.204) 6.307 2.676 ( 0.231 -4.601 36.739) 37.027 2.713 ( -3.071 0.554 2.563) 4.038 2.948 ( -4.323 -1.489 0.020) 4.573 3.239 ( 2.550 1.257 -3.371) 4.409 3.899 ( 0.128 1.772 -26.402) 26.462 4.439 ( -6.744 1.301 40.384) 40.964 4.823 ( -2.630 0.557 47.189) 47.265 6.762 ( 0.043 -0.002 -35.960) 35.960 7.657 ( -1.291 -0.520 -22.939) 22.981 8.006 ( -4.516 -0.763 -22.837) 23.291 14.927 ( -0.204 0.853 15.340) 15.365 16.470 ( 0.104 -0.275 7.397) 7.403 16.571 ( 1.744 -2.178 5.787) 6.424 16.840 ( 1.476 -4.822 1.389) 5.230 17.360 ( 0.528 -1.947 -5.310) 5.681 17.427 ( 2.369 8.934 -18.809) 20.957 18.263 ( 1.818 -3.007 15.361) 15.757 18.765 ( 18.510 -14.037 23.638) 33.142 ======================= Grid point 270 (87/180) ======================= q-point: (-0.18 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -6.579 4.827 8.368) 11.688 1.021 ( -2.793 14.380 15.452) 21.293 1.562 ( -3.705 -0.272 -18.392) 18.763 1.752 ( 0.192 3.343 16.104) 16.448 2.393 ( 2.851 -0.784 -3.134) 4.309 2.500 ( -0.037 -2.139 4.132) 4.653 2.649 ( -1.829 1.604 2.412) 3.426 2.715 ( -0.109 -3.748 38.756) 38.937 2.863 ( -4.542 0.205 0.157) 4.549 3.265 ( 1.389 1.979 -4.745) 5.325 3.888 ( 0.084 1.713 -26.279) 26.335 4.329 ( -3.874 0.317 42.371) 42.549 4.779 ( -1.489 0.517 46.936) 46.962 6.762 ( 0.008 0.035 -35.787) 35.787 7.640 ( -0.806 -0.478 -23.312) 23.330 7.933 ( -3.201 -0.189 -22.130) 22.361 14.917 ( -0.131 0.743 14.989) 15.008 16.471 ( 0.056 0.269 7.613) 7.618 16.605 ( 0.696 -0.838 8.048) 8.121 16.912 ( 1.116 -7.173 -1.425) 7.398 17.358 ( 0.333 5.877 -11.965) 13.334 17.412 ( 0.967 1.978 -9.305) 9.562 18.317 ( 1.267 -3.012 16.009) 16.339 19.269 ( 18.053 -21.089 9.200) 29.246 ======================= Grid point 271 (88/180) ======================= q-point: (-0.09 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -0.000 4.472 9.441) 10.446 0.896 ( -0.000 11.576 19.955) 23.069 1.527 ( 0.000 -0.178 -19.045) 19.045 1.734 ( -0.000 2.199 17.960) 18.094 2.430 ( 0.000 -0.396 -2.010) 2.049 2.517 ( 0.000 -2.966 2.493) 3.874 2.619 ( -0.000 2.481 1.068) 2.701 2.731 ( 0.000 -2.093 38.282) 38.339 2.811 ( -0.000 0.242 3.700) 3.708 3.263 ( -0.000 1.853 -4.566) 4.927 3.877 ( -0.000 1.311 -26.074) 26.107 4.292 ( 0.000 -0.072 43.012) 43.012 4.761 ( -0.000 0.384 46.901) 46.902 6.762 ( -0.000 0.037 -35.693) 35.693 7.635 ( 0.000 -0.348 -23.462) 23.464 7.901 ( -0.000 0.059 -21.444) 21.444 14.911 ( -0.000 0.526 14.656) 14.666 16.469 ( -0.000 0.424 7.738) 7.750 16.614 ( 0.000 -0.202 9.314) 9.316 16.980 ( 0.000 -7.830 -1.791) 8.032 17.303 ( -0.000 8.652 -16.434) 18.572 17.421 ( 0.000 -0.844 -4.810) 4.883 18.350 ( 0.000 -2.288 16.458) 16.616 19.629 ( 0.000 -20.114 -4.941) 20.712 ======================= Grid point 274 (89/180) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 6.776 -0.000 13.362) 14.982 1.136 ( 9.228 -0.000 2.498) 9.560 1.783 ( 2.175 -0.000 6.028) 6.408 1.812 ( 2.851 -0.000 -12.746) 13.061 2.178 ( -4.222 0.000 -7.960) 9.010 2.513 ( 1.145 -0.000 15.489) 15.532 2.727 ( -0.747 0.000 27.184) 27.194 2.781 ( -0.647 0.000 3.792) 3.847 3.113 ( 1.230 -0.000 -1.513) 1.950 3.152 ( -1.292 0.000 -3.416) 3.652 3.885 ( 0.717 -0.000 -25.855) 25.865 4.661 ( 5.722 -0.000 38.474) 38.897 4.934 ( 3.125 -0.000 47.993) 48.095 6.761 ( -0.065 0.000 -36.199) 36.199 7.709 ( 0.788 -0.000 -22.171) 22.185 8.176 ( 2.390 -0.000 -23.105) 23.228 14.928 ( 0.487 -0.000 14.823) 14.831 16.473 ( 0.195 -0.000 7.931) 7.934 16.507 ( -3.722 0.000 5.396) 6.555 16.825 ( -3.910 0.000 4.948) 6.307 17.221 ( 1.233 -0.000 -23.815) 23.847 17.352 ( -1.353 0.000 -6.221) 6.366 18.219 ( -2.156 0.000 13.580) 13.750 18.321 ( -9.087 0.000 36.016) 37.145 ======================= Grid point 275 (90/180) ======================= q-point: ( 0.27 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 5.694 10.618 8.591) 14.798 1.363 ( 6.364 -12.825 3.901) 14.839 1.824 ( 2.639 1.774 -1.272) 3.425 1.857 ( 1.528 -1.858 -4.584) 5.177 2.100 ( -3.433 1.137 -10.191) 10.814 2.534 ( 0.586 -0.199 25.983) 25.990 2.717 ( 0.275 0.608 14.717) 14.732 2.743 ( -3.170 -0.078 4.274) 5.322 3.107 ( -0.918 2.269 1.256) 2.751 3.137 ( -0.786 -1.622 -1.873) 2.599 3.900 ( 0.852 -0.075 -25.693) 25.707 4.747 ( 2.988 -0.296 36.804) 36.926 4.983 ( 1.794 -0.051 47.377) 47.411 6.759 ( -0.070 0.020 -36.290) 36.290 7.717 ( 0.123 0.030 -21.978) 21.979 8.200 ( 0.159 0.159 -22.102) 22.103 14.938 ( 0.506 -0.054 15.071) 15.080 16.432 ( -3.545 0.472 2.450) 4.335 16.477 ( 0.121 -0.119 7.913) 7.915 16.772 ( -1.521 0.226 7.216) 7.378 17.254 ( 1.527 -0.484 -22.074) 22.132 17.335 ( 0.067 -0.104 -9.331) 9.332 18.185 ( -1.275 0.179 13.104) 13.167 18.204 ( -3.726 0.230 34.385) 34.587 ======================= Grid point 276 (91/180) ======================= q-point: ( 0.36 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 2.509 10.591 8.484) 13.800 1.545 ( 2.538 -11.738 0.561) 12.023 1.840 ( -0.595 0.067 -1.148) 1.295 1.913 ( 3.725 0.848 -3.111) 4.926 2.040 ( -0.867 2.202 -10.171) 10.443 2.528 ( -1.208 -0.476 32.978) 33.003 2.668 ( -4.459 0.089 5.219) 6.865 2.737 ( 1.693 -0.221 3.153) 3.586 3.064 ( -1.858 1.635 4.037) 4.735 3.137 ( -0.280 -1.371 1.078) 1.766 3.916 ( 0.790 0.208 -25.739) 25.752 4.773 ( -0.379 0.050 35.871) 35.873 4.994 ( -0.745 0.146 46.684) 46.690 6.758 ( -0.024 0.014 -36.318) 36.318 7.713 ( -0.604 -0.049 -21.968) 21.976 8.183 ( -1.819 -0.086 -21.581) 21.657 14.947 ( 0.410 0.099 15.451) 15.456 16.381 ( -1.488 -0.322 0.868) 1.753 16.479 ( 0.065 -0.104 7.832) 7.833 16.758 ( -0.106 0.011 8.054) 8.055 17.269 ( 0.004 -0.198 -13.405) 13.407 17.373 ( 3.770 0.366 -19.198) 19.568 18.161 ( -1.036 -0.179 30.881) 30.899 18.171 ( -0.155 -0.341 14.575) 14.580 ======================= Grid point 277 (92/180) ======================= q-point: (-0.55 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -0.926 9.863 8.339) 12.949 1.617 ( -1.854 -5.321 -1.766) 5.905 1.797 ( -3.922 -0.725 -0.364) 4.005 1.934 ( 1.394 6.631 -7.842) 10.364 2.084 ( 5.234 -1.484 -3.672) 6.564 2.514 ( -0.934 -2.018 32.375) 32.451 2.582 ( -4.358 -0.465 6.283) 7.661 2.769 ( 0.873 -0.751 0.818) 1.413 3.015 ( -2.610 -0.077 4.612) 5.299 3.154 ( 1.404 -0.598 3.478) 3.798 3.926 ( 0.654 0.705 -26.078) 26.096 4.729 ( -4.011 0.799 35.358) 35.594 4.955 ( -2.866 0.425 47.028) 47.118 6.758 ( 0.049 -0.014 -36.282) 36.282 7.696 ( -1.198 -0.215 -22.158) 22.192 8.136 ( -3.286 -0.543 -21.663) 21.917 14.951 ( 0.214 0.415 15.869) 15.876 16.381 ( 0.457 -1.965 0.592) 2.102 16.482 ( 0.163 -0.170 7.521) 7.525 16.763 ( 0.486 -0.002 7.751) 7.766 17.273 ( 0.015 -1.305 -9.696) 9.783 17.455 ( 5.665 2.700 -23.162) 23.997 18.159 ( 0.261 -0.681 20.847) 20.860 18.195 ( 2.175 -2.178 23.601) 23.801 ======================= Grid point 278 (93/180) ======================= q-point: (-0.45 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -4.127 8.696 7.679) 12.314 1.554 ( -4.626 4.470 1.997) 6.736 1.720 ( -4.747 -1.400 -7.737) 9.185 1.900 ( 0.650 6.871 -1.311) 7.025 2.203 ( 5.308 -1.773 -4.264) 7.035 2.499 ( -2.063 0.142 10.778) 10.974 2.549 ( -0.658 -5.522 30.098) 30.607 2.769 ( -1.334 -0.116 0.549) 1.447 2.969 ( -2.846 -1.549 3.459) 4.739 3.199 ( 2.983 0.174 2.732) 4.049 3.930 ( 0.513 1.288 -26.549) 26.585 4.612 ( -7.111 1.404 36.471) 37.184 4.892 ( -3.198 0.530 47.285) 47.396 6.760 ( 0.093 -0.025 -36.187) 36.187 7.673 ( -1.484 -0.413 -22.520) 22.573 8.069 ( -4.129 -0.828 -22.053) 22.452 14.949 ( 0.010 0.759 16.148) 16.166 16.418 ( 1.003 -3.325 1.818) 3.920 16.493 ( 0.834 -0.761 6.399) 6.498 16.775 ( 0.704 -0.237 6.688) 6.729 17.291 ( 0.307 -2.474 -7.762) 8.152 17.533 ( 5.494 5.811 -23.156) 24.498 18.178 ( 0.864 -1.727 16.116) 16.231 18.305 ( 6.717 -6.089 26.995) 28.477 ======================= Grid point 279 (94/180) ======================= q-point: (-0.36 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -6.394 7.569 6.895) 12.072 1.406 ( -3.977 11.399 6.116) 13.534 1.635 ( -5.280 -1.380 -13.529) 14.588 1.859 ( 0.313 6.408 6.497) 9.131 2.304 ( 4.049 -1.376 -4.679) 6.339 2.471 ( -1.086 -1.021 6.158) 6.335 2.594 ( 0.318 -6.060 37.752) 38.237 2.726 ( -2.494 0.967 0.319) 2.694 2.925 ( -3.150 -1.437 1.771) 3.889 3.255 ( 3.121 0.918 -0.477) 3.288 3.927 ( 0.374 1.811 -26.862) 26.926 4.458 ( -7.442 1.172 39.156) 39.874 4.832 ( -2.565 0.622 46.949) 47.023 6.762 ( 0.080 0.003 -36.046) 36.046 7.649 ( -1.363 -0.571 -22.960) 23.008 7.995 ( -4.114 -0.669 -22.244) 22.631 14.941 ( -0.103 0.992 16.142) 16.173 16.453 ( 0.318 -2.240 5.015) 5.502 16.531 ( 1.622 -2.682 4.062) 5.131 16.794 ( 0.770 -1.395 4.811) 5.068 17.319 ( 0.406 -3.091 -6.210) 6.948 17.564 ( 3.419 8.825 -20.130) 22.244 18.216 ( 1.198 -3.021 15.317) 15.658 18.556 ( 11.976 -13.292 23.461) 29.505 ======================= Grid point 280 (95/180) ======================= q-point: (-0.27 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -5.581 7.111 6.790) 11.306 1.248 ( -2.064 15.052 9.605) 17.974 1.553 ( -3.857 -1.045 -16.351) 16.832 1.819 ( 0.285 5.650 12.903) 14.088 2.378 ( 2.798 -1.233 -3.594) 4.718 2.467 ( -0.793 -2.128 4.497) 5.038 2.643 ( 0.188 -5.284 40.734) 41.076 2.677 ( -1.239 1.541 -0.224) 1.990 2.866 ( -3.346 0.213 0.912) 3.475 3.294 ( 1.835 1.778 -3.681) 4.481 3.917 ( 0.209 2.110 -26.879) 26.962 4.334 ( -4.534 0.336 41.684) 41.932 4.788 ( -1.449 0.688 46.694) 46.721 6.763 ( 0.034 0.045 -35.895) 35.895 7.632 ( -0.830 -0.631 -23.337) 23.360 7.930 ( -2.792 -0.180 -21.878) 22.056 14.931 ( -0.095 1.051 15.846) 15.881 16.468 ( 0.138 -0.912 6.607) 6.671 16.579 ( 0.943 -2.746 4.566) 5.411 16.827 ( 0.635 -3.760 1.963) 4.289 17.349 ( 0.264 -2.957 -5.063) 5.870 17.536 ( 1.372 10.283 -17.130) 20.026 18.264 ( 0.943 -3.831 15.593) 16.085 18.931 ( 11.911 -22.503 15.247) 29.677 ======================= Grid point 281 (96/180) ======================= q-point: (-0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.000 6.967 7.599) 10.309 1.110 ( -0.000 15.902 13.043) 20.567 1.520 ( 0.000 -0.737 -17.582) 17.597 1.785 ( -0.000 4.527 15.974) 16.603 2.420 ( 0.000 -0.965 -2.455) 2.638 2.473 ( 0.000 -2.769 3.238) 4.260 2.654 ( -0.000 2.081 -0.264) 2.097 2.681 ( 0.000 -4.432 41.555) 41.790 2.821 ( -0.000 1.034 1.260) 1.630 3.296 ( -0.000 2.300 -5.096) 5.591 3.904 ( -0.000 2.088 -26.651) 26.733 4.290 ( 0.000 -0.124 42.733) 42.733 4.769 ( -0.000 0.654 46.695) 46.700 6.763 ( -0.000 0.060 -35.791) 35.791 7.628 ( 0.000 -0.591 -23.482) 23.490 7.902 ( -0.000 0.100 -21.463) 21.463 14.923 ( -0.000 0.950 15.397) 15.427 16.473 ( 0.000 -0.072 7.255) 7.255 16.603 ( 0.000 -1.555 6.551) 6.733 16.871 ( 0.000 -6.108 -0.648) 6.143 17.370 ( 0.000 -1.631 -4.953) 5.215 17.472 ( -0.000 9.503 -15.518) 18.196 18.303 ( 0.000 -3.801 15.980) 16.426 19.257 ( 0.000 -27.374 6.659) 28.172 ======================= Grid point 286 (97/180) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.934 -0.000 2.478) 2.648 1.369 ( 5.505 -0.000 7.017) 8.918 1.841 ( -1.512 0.000 -2.366) 2.808 1.918 ( 5.517 -0.000 -0.966) 5.601 2.059 ( -1.376 0.000 -12.575) 12.650 2.525 ( -1.557 0.000 34.705) 34.740 2.669 ( -4.375 0.000 4.707) 6.426 2.735 ( 1.320 -0.000 2.987) 3.266 3.081 ( -2.853 0.000 -0.845) 2.975 3.122 ( 0.392 -0.000 5.529) 5.543 3.917 ( 0.921 -0.000 -25.742) 25.758 4.774 ( -0.164 0.000 35.953) 35.953 4.996 ( -0.644 0.000 46.624) 46.629 6.758 ( -0.034 0.000 -36.307) 36.307 7.712 ( -0.648 0.000 -21.968) 21.977 8.182 ( -1.961 0.000 -21.607) 21.696 14.948 ( 0.494 -0.000 15.482) 15.490 16.379 ( -1.949 0.000 0.743) 2.085 16.478 ( 0.072 -0.000 7.833) 7.833 16.758 ( -0.131 0.000 8.045) 8.046 17.267 ( -0.254 0.000 -13.146) 13.149 17.376 ( 4.380 -0.000 -19.525) 20.011 18.160 ( -1.175 0.000 33.339) 33.359 18.168 ( -0.526 0.000 12.005) 12.017 ======================= Grid point 287 (98/180) ======================= q-point: (-0.64 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -1.983 9.702 4.010) 10.684 1.499 ( 1.691 -8.706 1.675) 9.025 1.795 ( -3.167 0.119 -0.275) 3.182 2.016 ( 3.584 3.948 -6.634) 8.511 2.061 ( 3.169 -1.725 -6.515) 7.447 2.486 ( -2.359 -1.164 35.180) 35.278 2.583 ( -4.392 0.223 5.433) 6.990 2.759 ( 0.859 -0.380 -0.490) 1.059 3.017 ( -3.464 0.211 1.333) 3.717 3.146 ( 1.988 -0.319 7.841) 8.096 3.934 ( 0.858 0.260 -26.130) 26.146 4.737 ( -3.723 0.248 35.233) 35.430 4.960 ( -2.814 0.165 46.789) 46.874 6.758 ( 0.039 -0.002 -36.278) 36.278 7.694 ( -1.276 -0.080 -22.159) 22.196 8.130 ( -3.429 -0.182 -21.568) 21.840 14.955 ( 0.360 0.157 16.070) 16.075 16.361 ( -0.281 -0.705 -0.014) 0.759 16.480 ( 0.062 -0.089 7.559) 7.560 16.764 ( 0.602 0.066 7.957) 7.980 17.259 ( -0.562 -0.517 -9.920) 9.949 17.482 ( 6.715 0.922 -23.750) 24.698 18.155 ( 0.427 0.179 26.382) 26.386 18.169 ( 0.624 -1.188 17.402) 17.453 ======================= Grid point 288 (99/180) ======================= q-point: (-0.55 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -5.261 8.633 4.158) 10.931 1.550 ( -1.309 -3.994 -1.779) 4.564 1.722 ( -3.922 1.271 -0.989) 4.240 2.005 ( 0.938 6.444 -4.980) 8.198 2.175 ( 5.399 -1.988 -4.016) 7.017 2.471 ( -1.075 -3.972 35.362) 35.600 2.507 ( -3.288 0.164 5.561) 6.462 2.765 ( -0.647 -0.293 -0.313) 0.776 2.954 ( -3.179 -0.515 2.729) 4.221 3.200 ( 3.400 0.039 6.923) 7.713 3.945 ( 0.749 0.735 -26.737) 26.758 4.628 ( -7.149 0.705 35.871) 36.583 4.898 ( -3.189 0.328 47.069) 47.178 6.760 ( 0.103 -0.009 -36.214) 36.214 7.668 ( -1.574 -0.247 -22.528) 22.584 8.060 ( -4.069 -0.429 -21.771) 22.153 14.958 ( 0.161 0.468 16.628) 16.636 16.375 ( 0.525 -2.181 0.008) 2.244 16.484 ( 0.305 -0.413 7.038) 7.056 16.776 ( 0.822 0.280 7.351) 7.403 17.259 ( -0.234 -1.617 -8.738) 8.890 17.602 ( 7.021 3.200 -24.725) 25.901 18.163 ( 0.490 -0.223 16.189) 16.198 18.228 ( 3.705 -4.112 26.308) 26.884 ======================= Grid point 289 (100/180) ======================= q-point: (-0.45 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -7.137 7.568 4.297) 11.255 1.519 ( -2.180 2.218 -1.624) 3.508 1.629 ( -4.438 2.026 -4.608) 6.711 1.966 ( 0.614 7.558 2.174) 7.889 2.279 ( 3.998 -1.917 -5.174) 6.814 2.459 ( -1.857 -0.523 5.502) 5.830 2.502 ( 0.202 -5.909 37.490) 37.953 2.739 ( -1.782 0.718 -0.307) 1.946 2.907 ( -2.372 -0.899 2.644) 3.664 3.266 ( 3.491 0.520 3.667) 5.089 3.951 ( 0.581 1.304 -27.278) 27.315 4.473 ( -7.991 0.734 38.363) 39.193 4.840 ( -2.512 0.486 46.719) 46.789 6.762 ( 0.110 0.007 -36.120) 36.120 7.641 ( -1.431 -0.439 -22.982) 23.030 7.987 ( -3.787 -0.418 -21.885) 22.215 14.955 ( 0.004 0.803 16.925) 16.944 16.407 ( 0.456 -3.348 1.015) 3.528 16.501 ( 0.797 -1.388 5.880) 6.093 16.789 ( 0.710 0.327 6.464) 6.512 17.274 ( 0.065 -2.735 -7.615) 8.092 17.682 ( 5.002 6.707 -22.658) 24.153 18.180 ( 0.624 -1.609 15.125) 15.223 18.381 ( 6.954 -9.835 24.093) 26.936 ======================= Grid point 290 (101/180) ======================= q-point: (-0.36 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -5.636 7.152 4.847) 10.316 1.446 ( -0.707 10.004 3.603) 10.657 1.535 ( -4.054 -0.302 -11.582) 12.275 1.919 ( 0.410 7.546 8.863) 11.647 2.355 ( 2.531 -1.929 -4.482) 5.497 2.439 ( -1.198 -1.544 4.255) 4.682 2.555 ( 0.443 -6.038 40.147) 40.601 2.700 ( -1.123 1.367 -0.866) 1.970 2.869 ( -1.987 0.216 1.724) 2.639 3.316 ( 2.161 1.096 -0.168) 2.429 3.948 ( 0.325 1.811 -27.510) 27.571 4.339 ( -5.143 0.231 41.090) 41.411 4.798 ( -1.405 0.643 46.423) 46.449 6.763 ( 0.061 0.043 -36.010) 36.010 7.622 ( -0.858 -0.586 -23.365) 23.388 7.928 ( -2.428 -0.113 -21.706) 21.842 14.947 ( -0.046 1.042 16.835) 16.867 16.438 ( 0.173 -3.144 3.099) 4.418 16.533 ( 0.787 -2.782 4.171) 5.075 16.799 ( 0.420 -0.318 5.310) 5.336 17.300 ( 0.143 -3.385 -6.445) 7.281 17.687 ( 2.128 9.665 -19.045) 21.463 18.210 ( 0.563 -3.129 15.247) 15.575 18.626 ( 7.055 -17.816 18.567) 26.681 ======================= Grid point 291 (102/180) ======================= q-point: (-0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -0.000 7.386 5.712) 9.337 1.343 ( -0.000 14.535 7.500) 16.356 1.503 ( 0.000 -1.597 -15.239) 15.323 1.870 ( -0.000 6.775 12.625) 14.328 2.400 ( 0.000 -1.817 -3.201) 3.681 2.437 ( 0.000 -2.012 3.215) 3.793 2.604 ( 0.000 -5.710 41.668) 42.058 2.680 ( -0.000 1.468 -1.277) 1.946 2.839 ( -0.000 1.305 1.369) 1.891 3.326 ( -0.000 1.674 -2.895) 3.344 3.936 ( -0.000 2.111 -27.372) 27.453 4.288 ( 0.000 -0.139 42.375) 42.375 4.779 ( -0.000 0.723 46.420) 46.426 6.764 ( -0.000 0.064 -35.919) 35.919 7.619 ( 0.000 -0.650 -23.509) 23.518 7.904 ( -0.000 0.109 -21.488) 21.488 14.938 ( -0.000 1.124 16.413) 16.452 16.459 ( 0.000 -2.047 5.166) 5.557 16.565 ( 0.000 -3.262 3.585) 4.847 16.811 ( 0.000 -1.891 3.677) 4.135 17.327 ( 0.000 -3.431 -5.507) 6.488 17.629 ( -0.000 10.705 -17.039) 20.122 18.243 ( 0.000 -3.943 15.501) 15.995 18.864 ( 0.000 -23.943 14.004) 27.738 ======================= Grid point 298 (103/180) ======================= q-point: (-0.64 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -7.233 0.000 1.510) 7.388 1.502 ( 1.097 -0.000 -0.263) 1.128 1.734 ( -3.177 0.000 -0.494) 3.216 2.064 ( 0.974 -0.000 -6.145) 6.222 2.153 ( 5.637 -0.000 -4.366) 7.131 2.437 ( -1.808 0.000 35.647) 35.693 2.509 ( -3.422 0.000 6.037) 6.939 2.763 ( -0.359 0.000 -0.454) 0.578 2.950 ( -3.353 0.000 1.909) 3.858 3.200 ( 3.568 -0.000 8.788) 9.484 3.951 ( 0.832 -0.000 -26.808) 26.820 4.633 ( -7.156 0.000 35.709) 36.419 4.901 ( -3.189 0.000 46.984) 47.092 6.760 ( 0.106 -0.000 -36.222) 36.222 7.666 ( -1.608 0.000 -22.532) 22.589 8.057 ( -4.047 0.000 -21.693) 22.067 14.962 ( 0.221 -0.000 16.813) 16.814 16.358 ( 0.252 -0.000 -0.456) 0.521 16.481 ( 0.139 -0.000 7.140) 7.141 16.779 ( 0.926 -0.000 7.518) 7.575 17.246 ( -0.467 0.000 -9.158) 9.170 17.626 ( 7.651 -0.000 -25.457) 26.582 18.168 ( 0.351 -0.000 10.779) 10.785 18.190 ( 2.617 -0.000 31.682) 31.790 ======================= Grid point 300 (104/180) ======================= q-point: (-0.55 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -8.590 3.598 2.067) 9.540 1.506 ( -1.498 -1.599 -5.380) 5.809 1.673 ( -2.495 2.105 0.016) 3.264 2.066 ( 1.030 4.678 0.420) 4.809 2.248 ( 3.517 -1.908 -6.469) 7.607 2.432 ( 0.208 -2.795 37.619) 37.724 2.455 ( -2.307 -0.124 5.376) 5.851 2.746 ( -1.305 0.221 -0.265) 1.350 2.899 ( -2.066 -0.259 2.584) 3.318 3.271 ( 3.657 0.168 6.699) 7.634 3.964 ( 0.695 0.470 -27.515) 27.528 4.480 ( -8.278 0.239 38.028) 38.919 4.845 ( -2.482 0.184 46.577) 46.643 6.762 ( 0.126 0.003 -36.162) 36.162 7.636 ( -1.472 -0.165 -22.995) 23.043 7.983 ( -3.612 -0.138 -21.738) 22.037 14.963 ( 0.076 0.310 17.414) 17.417 16.369 ( 0.265 -1.418 -0.491) 1.524 16.487 ( 0.318 -0.503 6.602) 6.628 16.795 ( 0.852 0.339 6.937) 6.998 17.244 ( -0.214 -1.128 -8.672) 8.748 17.755 ( 6.426 2.644 -25.622) 26.548 18.173 ( 0.419 0.495 12.169) 12.186 18.269 ( 3.901 -4.677 28.643) 29.283 ======================= Grid point 301 (105/180) ======================= q-point: (-0.45 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 485 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -6.259 4.783 3.134) 8.478 1.481 ( -1.862 -1.546 -9.654) 9.953 1.605 ( -1.567 5.876 1.546) 6.275 2.036 ( 0.657 7.460 6.176) 9.707 2.317 ( 1.789 -3.286 -5.205) 6.410 2.422 ( -1.450 -0.728 3.747) 4.083 2.475 ( 1.014 -4.208 38.988) 39.227 2.716 ( -1.219 0.702 -1.199) 1.848 2.872 ( -0.957 0.183 2.213) 2.418 3.327 ( 2.285 0.471 3.709) 4.382 3.969 ( 0.404 1.023 -27.957) 27.978 4.341 ( -5.535 0.102 40.739) 41.113 4.806 ( -1.373 0.387 46.212) 46.234 6.764 ( 0.080 0.026 -36.097) 36.097 7.615 ( -0.880 -0.351 -23.386) 23.405 7.927 ( -2.195 -0.048 -21.627) 21.738 14.960 ( -0.002 0.654 17.640) 17.652 16.388 ( 0.122 -2.808 -0.004) 2.811 16.501 ( 0.392 -1.494 5.860) 6.060 16.805 ( 0.477 0.661 6.360) 6.412 17.255 ( -0.019 -2.354 -7.964) 8.305 17.814 ( 3.212 6.675 -23.028) 24.190 18.179 ( 0.275 -0.680 13.912) 13.931 18.406 ( 3.884 -11.328 23.148) 26.062 ======================= Grid point 302 (106/180) ======================= q-point: (-0.36 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -0.000 5.891 4.064) 7.157 1.475 ( 0.000 -2.007 -12.569) 12.729 1.529 ( -0.000 9.824 3.837) 10.546 1.983 ( -0.000 8.091 9.158) 12.220 2.362 ( 0.000 -3.320 -3.783) 5.033 2.413 ( 0.000 -1.112 2.704) 2.924 2.520 ( 0.000 -5.041 40.546) 40.858 2.698 ( -0.000 0.854 -1.975) 2.151 2.857 ( -0.000 1.038 1.772) 2.054 3.345 ( -0.000 0.834 1.105) 1.385 3.964 ( -0.000 1.510 -27.967) 28.007 4.286 ( 0.000 -0.108 42.052) 42.052 4.789 ( -0.000 0.560 46.161) 46.164 6.764 ( -0.000 0.049 -36.037) 36.037 7.610 ( 0.000 -0.502 -23.535) 23.540 7.905 ( -0.000 0.084 -21.511) 21.512 14.954 ( -0.000 0.921 17.410) 17.434 16.414 ( 0.000 -3.489 1.195) 3.688 16.521 ( 0.000 -2.394 4.939) 5.489 16.804 ( -0.000 0.494 5.851) 5.872 17.276 ( 0.000 -3.166 -7.113) 7.786 17.781 ( -0.000 9.296 -20.019) 22.072 18.194 ( 0.000 -2.315 14.919) 15.098 18.558 ( 0.000 -16.877 18.584) 25.103 ======================= Grid point 311 (107/180) ======================= q-point: (-0.55 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -6.669 0.000 2.372) 7.078 1.466 ( -1.792 0.000 -9.154) 9.328 1.651 ( -0.977 0.000 0.931) 1.349 2.107 ( 1.000 -0.000 6.157) 6.237 2.279 ( 0.977 -0.000 -4.822) 4.920 2.417 ( -1.519 0.000 3.243) 3.581 2.442 ( 1.495 -0.000 37.377) 37.407 2.721 ( -1.267 0.000 -1.283) 1.803 2.874 ( -0.590 0.000 2.335) 2.408 3.331 ( 2.302 -0.000 5.390) 5.861 3.977 ( 0.431 -0.000 -28.115) 28.118 4.342 ( -5.666 0.000 40.629) 41.023 4.809 ( -1.361 0.000 46.133) 46.153 6.764 ( 0.087 -0.000 -36.129) 36.129 7.612 ( -0.888 0.000 -23.394) 23.411 7.927 ( -2.117 0.000 -21.606) 21.709 14.965 ( 0.016 -0.000 17.953) 17.953 16.366 ( 0.064 -0.000 -0.749) 0.751 16.490 ( 0.220 -0.000 6.269) 6.273 16.811 ( 0.536 -0.000 6.592) 6.613 17.236 ( -0.101 0.000 -8.678) 8.678 17.868 ( 3.881 -0.000 -26.044) 26.331 18.183 ( 0.315 -0.000 8.668) 8.673 18.309 ( 2.471 -0.000 30.957) 31.056 ======================= Grid point 313 (108/180) ======================= q-point: (-0.45 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -0.000 2.344 2.973) 3.786 1.450 ( 0.000 -0.999 -10.673) 10.719 1.629 ( -0.000 3.450 1.563) 3.787 2.094 ( -0.000 5.589 8.208) 9.930 2.303 ( 0.000 -3.771 -2.657) 4.613 2.403 ( 0.000 -0.338 2.238) 2.264 2.466 ( 0.000 -1.848 37.250) 37.296 2.706 ( -0.000 0.278 -2.333) 2.349 2.868 ( -0.000 0.394 1.996) 2.034 3.352 ( -0.000 0.225 4.225) 4.231 3.979 ( -0.000 0.543 -28.287) 28.293 4.285 ( 0.000 -0.041 41.863) 41.863 4.795 ( -0.000 0.211 46.005) 46.005 6.765 ( -0.000 0.018 -36.107) 36.107 7.604 ( 0.000 -0.188 -23.550) 23.551 7.906 ( -0.000 0.031 -21.525) 21.525 14.964 ( -0.000 0.357 18.038) 18.041 16.372 ( 0.000 -1.588 -0.618) 1.704 16.495 ( 0.000 -0.908 6.021) 6.089 16.814 ( -0.000 0.495 6.387) 6.406 17.240 ( 0.000 -1.345 -8.427) 8.533 17.889 ( -0.000 4.260 -24.745) 25.109 18.182 ( -0.000 0.667 10.895) 10.916 18.366 ( 0.000 -7.997 26.959) 28.120 ======================= Grid point 375 (109/180) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 0.000 10.865) 10.865 1.166 ( 0.000 0.000 -15.391) 15.391 1.348 ( 0.000 0.000 28.190) 28.190 1.948 ( 0.000 0.000 5.520) 5.520 2.389 ( 0.000 0.000 -1.992) 1.992 2.575 ( 0.000 0.000 1.351) 1.351 2.615 ( 0.000 0.000 -0.023) 0.023 2.701 ( 0.000 0.000 -10.768) 10.768 3.175 ( 0.000 0.000 -2.992) 2.992 3.327 ( 0.000 0.000 -17.640) 17.640 3.801 ( 0.000 0.000 50.718) 50.718 5.258 ( 0.000 0.000 47.996) 47.996 5.724 ( 0.000 0.000 45.444) 45.444 5.905 ( 0.000 0.000 -46.138) 46.138 7.034 ( 0.000 0.000 -34.597) 34.597 7.352 ( 0.000 0.000 -31.317) 31.317 15.314 ( 0.000 0.000 24.534) 24.534 16.481 ( 0.000 0.000 -18.120) 18.120 16.776 ( 0.000 0.000 4.863) 4.863 16.779 ( 0.000 0.000 -5.797) 5.797 17.158 ( 0.000 0.000 4.803) 4.803 17.346 ( 0.000 0.000 -4.256) 4.256 18.748 ( 0.000 0.000 19.304) 19.304 19.504 ( 0.000 0.000 -15.842) 15.842 ======================= Grid point 376 (110/180) ======================= q-point: ( 0.09 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 6.119 -1.323 9.720) 11.562 1.197 ( 2.800 -0.785 -13.057) 13.377 1.381 ( 2.625 -1.957 25.375) 25.585 1.945 ( -0.549 -0.567 5.849) 5.902 2.339 ( -4.316 0.417 -2.819) 5.172 2.517 ( -3.738 -0.557 -3.362) 5.058 2.662 ( 4.184 0.221 0.630) 4.237 2.788 ( 6.164 -0.855 -6.483) 8.987 3.160 ( -0.989 1.368 -2.859) 3.320 3.325 ( -0.374 -0.593 -18.340) 18.353 3.796 ( -0.486 0.069 50.618) 50.621 5.283 ( 2.607 0.090 47.531) 47.603 5.742 ( 1.795 -0.101 45.426) 45.462 5.903 ( -0.205 0.103 -46.124) 46.124 7.046 ( 1.207 0.183 -34.356) 34.377 7.377 ( 2.583 0.009 -31.564) 31.669 15.319 ( 0.199 -0.777 24.662) 24.675 16.486 ( 0.206 -0.813 -17.888) 17.908 16.749 ( -0.592 3.582 1.174) 3.815 16.789 ( -0.406 -1.738 -1.930) 2.629 17.141 ( -2.049 -0.745 4.094) 4.638 17.330 ( -1.240 1.087 -4.621) 4.907 18.722 ( -2.008 1.474 18.867) 19.031 19.398 ( -8.656 4.498 -10.985) 14.691 ======================= Grid point 377 (111/180) ======================= q-point: ( 0.18 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 8.651 -1.989 7.949) 11.915 1.275 ( 3.817 -2.870 -8.162) 9.456 1.473 ( 5.154 -2.329 19.000) 19.824 1.934 ( -1.167 -1.070 6.234) 6.431 2.240 ( -5.296 0.773 -4.104) 6.744 2.473 ( -1.543 -1.324 -6.087) 6.417 2.747 ( 4.682 0.389 1.714) 5.001 2.903 ( 4.906 -0.333 -4.004) 6.341 3.120 ( -1.640 2.385 -2.528) 3.843 3.324 ( -0.328 -0.978 -20.324) 20.350 3.783 ( -0.752 0.003 50.358) 50.364 5.351 ( 4.366 -0.080 46.116) 46.322 5.791 ( 3.098 -0.210 44.687) 44.794 5.897 ( -0.260 0.242 -45.372) 45.373 7.074 ( 1.858 0.299 -33.727) 33.779 7.444 ( 4.242 0.177 -32.000) 32.280 15.332 ( 0.290 -1.341 24.975) 25.013 16.499 ( 0.280 -1.137 -17.211) 17.251 16.701 ( -1.351 4.333 3.150) 5.525 16.790 ( -0.720 -1.460 -3.446) 3.811 17.091 ( -3.807 -1.027 2.168) 4.500 17.285 ( -2.208 2.033 -5.690) 6.433 18.657 ( -3.031 2.288 17.897) 18.295 19.155 ( -11.314 6.196 -0.737) 12.920 ======================= Grid point 378 (112/180) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 7.981 -1.840 7.670) 11.221 1.381 ( 4.131 -5.017 -6.062) 8.887 1.597 ( 5.913 -1.470 13.946) 15.219 1.918 ( -1.418 -1.665 5.928) 6.319 2.131 ( -5.485 0.925 -4.977) 7.464 2.481 ( 1.209 -1.580 -6.929) 7.209 2.821 ( 3.105 0.657 2.516) 4.050 2.958 ( 0.820 1.544 -1.471) 2.285 3.076 ( -0.572 2.073 -2.599) 3.374 3.331 ( 0.376 -1.103 -22.525) 22.555 3.769 ( -0.684 -0.191 49.985) 49.990 5.442 ( 4.677 -0.392 44.008) 44.257 5.854 ( 2.754 -0.634 28.902) 29.039 5.893 ( 0.599 0.709 -29.608) 29.623 7.108 ( 1.869 0.300 -32.947) 33.001 7.526 ( 4.409 0.415 -32.136) 32.440 15.348 ( 0.238 -1.508 25.315) 25.361 16.511 ( 0.184 -0.584 -15.755) 15.767 16.635 ( -2.233 3.777 5.891) 7.345 16.785 ( -0.993 -1.470 -6.761) 6.990 17.018 ( -4.280 -0.567 0.568) 4.355 17.222 ( -2.439 2.397 -7.239) 8.006 18.583 ( -2.823 2.219 16.986) 17.361 18.918 ( -8.519 5.189 7.875) 12.709 ======================= Grid point 379 (113/180) ======================= q-point: ( 0.36 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 5.492 -1.285 9.316) 10.890 1.500 ( 3.981 -5.186 -7.622) 10.042 1.700 ( 3.987 -0.040 9.801) 10.581 1.917 ( 0.010 -2.322 6.281) 6.697 2.019 ( -5.469 1.029 -4.973) 7.464 2.537 ( 3.133 -1.639 -6.818) 7.680 2.845 ( 0.073 1.097 2.889) 3.091 2.919 ( -2.118 3.089 0.477) 3.776 3.075 ( 1.002 0.682 -2.931) 3.172 3.352 ( 0.821 -0.824 -23.119) 23.148 3.761 ( -0.399 -0.300 49.530) 49.533 5.525 ( 3.486 -0.491 42.038) 42.185 5.874 ( -0.243 -0.357 -43.091) 43.093 5.933 ( 3.019 0.432 42.142) 42.252 7.138 ( 1.361 0.206 -32.255) 32.285 7.597 ( 3.202 0.466 -31.914) 32.077 15.362 ( 0.110 -1.187 25.537) 25.565 16.507 ( -0.491 1.522 -7.664) 7.829 16.573 ( -1.943 0.763 1.428) 2.529 16.775 ( -1.091 -1.318 -11.893) 12.016 16.949 ( -2.818 0.203 1.904) 3.407 17.164 ( -1.759 1.826 -8.765) 9.124 18.523 ( -1.849 1.513 16.382) 16.555 18.763 ( -4.484 3.175 12.292) 13.464 ======================= Grid point 380 (114/180) ======================= q-point: ( 0.45 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 2.049 -0.522 11.219) 11.417 1.586 ( 1.549 -2.089 -8.303) 8.701 1.760 ( 2.565 -0.471 3.609) 4.453 1.910 ( -3.370 1.851 -4.123) 5.637 1.951 ( 0.181 -1.968 8.339) 8.570 2.605 ( 2.245 -0.983 -7.231) 7.635 2.820 ( -1.204 0.800 3.377) 3.673 2.865 ( -1.131 1.558 1.301) 2.324 3.089 ( 0.558 0.160 -2.795) 2.855 3.368 ( 0.385 -0.289 -22.750) 22.756 3.758 ( -0.116 -0.147 49.166) 49.166 5.574 ( 1.276 -0.221 41.004) 41.025 5.871 ( -0.130 -0.081 -47.769) 47.770 5.973 ( 1.218 0.110 46.436) 46.453 7.155 ( 0.497 0.071 -31.848) 31.852 7.636 ( 1.156 0.206 -31.653) 31.675 15.369 ( 0.021 -0.451 25.614) 25.618 16.478 ( -0.712 1.229 5.255) 5.443 16.554 ( -0.406 -0.439 -9.961) 9.979 16.766 ( -0.533 -0.548 -16.235) 16.253 16.913 ( -0.847 0.257 4.806) 4.886 17.132 ( -0.608 0.652 -9.684) 9.725 18.492 ( -0.628 0.527 16.076) 16.097 18.694 ( -1.329 1.059 13.784) 13.888 ======================= Grid point 387 (115/180) ======================= q-point: ( 0.09 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 9.005 -0.000 7.648) 11.815 1.251 ( 3.074 -0.000 -4.884) 5.771 1.456 ( 5.864 -0.000 17.813) 18.754 1.926 ( -1.173 0.000 6.392) 6.499 2.247 ( -5.310 0.000 -4.115) 6.718 2.462 ( -1.511 0.000 -7.010) 7.171 2.750 ( 4.645 -0.000 1.770) 4.971 2.900 ( 5.380 -0.000 -4.608) 7.084 3.139 ( -1.705 0.000 -2.934) 3.393 3.315 ( -0.355 0.000 -19.224) 19.227 3.783 ( -0.782 0.000 50.412) 50.418 5.351 ( 4.258 -0.000 46.258) 46.454 5.789 ( 3.065 -0.000 44.224) 44.330 5.898 ( -0.213 0.000 -44.743) 44.744 7.076 ( 1.829 -0.000 -33.741) 33.790 7.445 ( 4.309 -0.000 -32.061) 32.349 15.321 ( 0.383 -0.000 24.595) 24.598 16.490 ( 0.449 -0.000 -17.899) 17.904 16.747 ( -1.779 0.000 4.843) 5.160 16.768 ( -0.558 0.000 -6.144) 6.170 17.083 ( -3.670 0.000 4.834) 6.069 17.300 ( -2.298 0.000 -5.541) 5.999 18.675 ( -3.281 0.000 18.150) 18.444 19.203 ( -12.333 0.000 -2.112) 12.513 ======================= Grid point 388 (116/180) ======================= q-point: ( 0.18 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 9.070 -0.279 5.900) 10.824 1.319 ( 3.256 -2.549 0.056) 4.135 1.585 ( 7.061 -0.292 12.398) 14.271 1.900 ( -1.719 -0.655 5.586) 5.881 2.142 ( -5.456 0.440 -5.064) 7.457 2.463 ( 1.367 -0.634 -8.091) 8.230 2.826 ( 3.085 0.151 2.674) 4.085 2.973 ( 2.005 0.456 -2.861) 3.524 3.101 ( -1.543 1.039 -2.967) 3.502 3.317 ( 0.491 -0.591 -21.193) 21.207 3.768 ( -0.717 -0.005 50.127) 50.132 5.437 ( 4.576 -0.155 44.296) 44.532 5.848 ( 2.402 -0.247 23.599) 23.722 5.901 ( 0.965 0.281 -23.980) 24.001 7.111 ( 1.797 0.111 -32.995) 33.044 7.530 ( 4.459 0.158 -32.284) 32.591 15.332 ( 0.496 -0.544 24.734) 24.745 16.502 ( 0.645 -0.386 -17.365) 17.381 16.686 ( -3.306 2.475 4.673) 6.237 16.762 ( -0.819 -1.352 -6.527) 6.716 17.010 ( -3.892 -0.379 4.580) 6.022 17.247 ( -2.834 0.849 -6.968) 7.570 18.606 ( -3.359 0.856 17.315) 17.658 18.974 ( -10.160 2.040 6.724) 12.353 ======================= Grid point 389 (117/180) ======================= q-point: ( 0.27 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 7.122 0.936 6.547) 9.719 1.417 ( 3.927 -5.200 -1.195) 6.625 1.709 ( 5.658 0.956 10.197) 11.701 1.881 ( -0.934 -2.191 4.589) 5.170 2.035 ( -5.290 0.876 -5.524) 7.699 2.517 ( 3.444 -0.919 -7.688) 8.474 2.854 ( -0.139 0.269 3.312) 3.325 2.961 ( -1.844 2.270 -1.294) 3.198 3.081 ( 0.036 0.244 -3.044) 3.054 3.340 ( 1.226 -0.618 -22.360) 22.402 3.758 ( -0.320 -0.066 49.734) 49.735 5.519 ( 3.564 -0.321 42.266) 42.418 5.867 ( -0.047 -0.408 -32.777) 32.780 5.941 ( 2.819 0.477 32.252) 32.378 7.140 ( 1.265 0.121 -32.322) 32.346 7.602 ( 3.096 0.283 -32.078) 32.228 15.347 ( 0.565 -0.688 25.005) 25.021 16.517 ( 0.703 0.082 -15.181) 15.197 16.594 ( -4.202 1.695 5.461) 7.096 16.756 ( -0.671 -1.098 -9.796) 9.880 16.949 ( -2.529 -0.116 4.446) 5.116 17.187 ( -2.533 1.058 -8.436) 8.872 18.542 ( -2.544 0.940 16.674) 16.893 18.804 ( -6.084 2.019 11.775) 13.407 ======================= Grid point 390 (118/180) ======================= q-point: ( 0.36 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 3.865 2.159 9.160) 10.173 1.529 ( 3.118 -4.978 -4.645) 7.488 1.773 ( 2.856 1.933 4.466) 5.643 1.909 ( -0.415 -2.941 5.331) 6.102 1.937 ( -2.348 1.090 -2.775) 3.795 2.593 ( 3.403 -0.582 -7.504) 8.260 2.825 ( -2.247 0.042 3.557) 4.207 2.896 ( -2.544 2.281 0.152) 3.420 3.086 ( 0.040 -0.428 -2.592) 2.628 3.365 ( 0.856 -0.198 -22.540) 22.557 3.757 ( 0.129 0.013 49.197) 49.197 5.571 ( 1.544 -0.225 41.020) 41.050 5.867 ( -0.168 -0.391 -43.203) 43.205 5.978 ( 1.243 0.463 42.156) 42.177 7.156 ( 0.394 0.054 -31.882) 31.885 7.639 ( 0.878 0.163 -31.734) 31.746 15.363 ( 0.644 -0.350 25.384) 25.395 16.497 ( -2.414 1.236 4.766) 5.484 16.547 ( 0.188 -0.440 -11.055) 11.066 16.757 ( 0.110 -0.620 -14.508) 14.522 16.915 ( -1.064 0.117 5.091) 5.202 17.141 ( -1.572 0.468 -9.498) 9.638 18.499 ( -1.382 0.432 16.213) 16.278 18.709 ( -2.831 0.925 13.648) 13.970 ======================= Grid point 391 (119/180) ======================= q-point: (-0.55 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -0.293 3.120 10.527) 10.984 1.586 ( -0.018 -1.857 -6.472) 6.733 1.787 ( -1.600 2.771 0.250) 3.209 1.880 ( 1.790 -1.986 -1.915) 3.288 1.969 ( 1.850 0.383 7.733) 7.961 2.622 ( -0.756 1.308 -7.319) 7.473 2.799 ( -0.529 -1.759 3.018) 3.533 2.855 ( -0.372 0.056 2.025) 2.060 3.082 ( -1.022 -0.715 -2.165) 2.499 3.373 ( 0.042 0.298 -22.920) 22.922 3.761 ( 0.412 0.295 48.797) 48.799 5.577 ( -0.980 0.128 40.850) 40.862 5.869 ( 0.032 -0.394 -45.920) 45.921 5.976 ( -1.139 0.433 44.447) 44.464 7.154 ( -0.610 -0.067 -31.815) 31.821 7.633 ( -1.456 -0.182 -31.591) 31.625 15.376 ( 0.678 0.406 25.859) 25.871 16.462 ( -0.846 -0.886 5.916) 6.041 16.560 ( 0.811 0.342 -8.998) 9.041 16.772 ( 1.343 0.295 -18.215) 18.267 16.908 ( 0.350 -0.312 4.744) 4.768 17.122 ( -0.427 -0.650 -9.926) 9.956 18.484 ( -0.172 -0.446 15.955) 15.962 18.679 ( -0.256 -0.819 13.892) 13.918 ======================= Grid point 392 (120/180) ======================= q-point: (-0.45 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -4.178 3.711 9.648) 11.149 1.553 ( -3.555 1.524 -9.591) 10.341 1.719 ( -2.746 2.416 7.055) 7.947 1.939 ( 1.325 0.327 3.974) 4.202 2.013 ( 4.653 0.451 -0.514) 4.703 2.565 ( -2.825 2.188 -5.849) 6.854 2.814 ( -0.515 -3.083 1.793) 3.603 2.881 ( 1.900 -1.710 2.600) 3.646 3.061 ( -1.641 -1.075 -1.990) 2.794 3.363 ( -0.537 0.729 -23.852) 23.870 3.768 ( 0.581 0.577 48.810) 48.817 5.532 ( -3.374 0.462 41.682) 41.821 5.874 ( 0.234 -0.381 -46.817) 46.820 5.932 ( -3.028 0.358 45.407) 45.509 7.134 ( -1.490 -0.228 -32.171) 32.207 7.589 ( -3.335 -0.493 -31.726) 31.905 15.381 ( 0.538 1.339 26.273) 26.312 16.475 ( 0.686 -2.404 1.180) 2.764 16.571 ( 0.683 0.275 -3.238) 3.320 16.795 ( 1.533 1.411 -14.763) 14.910 16.941 ( 2.793 -0.906 -0.718) 3.023 17.135 ( 0.699 -2.028 -9.432) 9.673 18.500 ( 0.993 -1.547 16.027) 16.133 18.715 ( 2.562 -3.135 12.891) 13.512 ======================= Grid point 393 (121/180) ======================= q-point: (-0.36 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -6.980 3.886 8.298) 11.519 1.446 ( -5.295 3.114 -11.164) 12.742 1.635 ( -3.823 3.641 13.771) 14.748 1.948 ( 1.321 2.170 5.763) 6.298 2.118 ( 5.572 -0.720 -3.833) 6.801 2.508 ( -1.173 2.046 -5.207) 5.716 2.803 ( -2.906 -1.894 2.006) 4.007 2.929 ( 0.738 -2.190 0.839) 2.459 3.046 ( -0.728 -1.895 -1.632) 2.605 3.347 ( -0.397 0.919 -24.337) 24.358 3.775 ( 0.708 0.615 49.185) 49.194 5.448 ( -4.839 0.464 43.519) 43.790 5.863 ( -3.677 0.317 45.535) 45.684 5.883 ( 0.337 -0.380 -46.754) 46.756 7.103 ( -1.993 -0.399 -32.868) 32.930 7.519 ( -4.323 -0.522 -31.912) 32.208 15.375 ( 0.244 2.097 26.369) 26.453 16.508 ( 0.749 -1.452 -9.046) 9.193 16.589 ( 0.790 -1.864 4.477) 4.913 16.807 ( 0.874 1.521 -8.017) 8.207 17.021 ( 4.730 -0.261 -5.746) 7.447 17.178 ( 1.619 -3.348 -7.922) 8.752 18.544 ( 1.975 -2.725 16.487) 16.827 18.830 ( 6.014 -6.157 9.635) 12.919 ======================= Grid point 394 (122/180) ======================= q-point: (-0.27 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -8.023 3.881 8.018) 11.988 1.320 ( -5.378 2.630 -12.469) 13.832 1.529 ( -3.478 5.121 18.662) 19.662 1.958 ( 1.223 2.007 5.519) 5.999 2.228 ( 5.361 -0.774 -3.370) 6.379 2.496 ( 1.374 1.691 -4.002) 4.557 2.739 ( -4.591 -0.838 1.493) 4.900 2.908 ( -3.565 0.260 -2.317) 4.260 3.075 ( 1.342 -3.347 -1.305) 3.834 3.338 ( 0.183 0.856 -22.956) 22.973 3.785 ( 0.706 0.383 49.742) 49.748 5.353 ( -4.648 0.112 45.740) 45.975 5.795 ( -3.146 0.287 45.565) 45.674 5.892 ( 0.341 -0.327 -46.687) 46.690 7.068 ( -1.937 -0.509 -33.690) 33.749 7.440 ( -4.064 -0.282 -31.847) 32.107 15.360 ( -0.019 2.402 26.063) 26.174 16.517 ( 0.191 0.975 -15.028) 15.060 16.631 ( 0.841 -4.641 5.939) 7.584 16.809 ( 0.502 1.195 -4.325) 4.516 17.107 ( 4.150 0.846 -4.591) 6.246 17.240 ( 1.873 -3.854 -6.195) 7.533 18.611 ( 2.385 -3.647 17.290) 17.830 19.033 ( 8.764 -9.547 2.686) 13.235 ======================= Grid point 395 (123/180) ======================= q-point: (-0.18 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -5.840 3.590 9.132) 11.419 1.216 ( -3.606 1.496 -14.069) 14.600 1.437 ( -1.877 5.416 22.864) 23.572 1.961 ( 0.598 1.654 5.053) 5.351 2.330 ( 4.545 -0.649 -2.190) 5.087 2.529 ( 2.654 0.723 -1.232) 3.014 2.657 ( -3.821 -0.267 -0.050) 3.831 2.811 ( -5.122 2.094 -5.345) 7.693 3.125 ( 0.984 -3.180 -1.999) 3.883 3.338 ( 0.318 0.850 -20.649) 20.669 3.795 ( 0.458 0.085 50.281) 50.283 5.281 ( -2.771 -0.247 47.370) 47.452 5.745 ( -1.787 0.268 45.410) 45.446 5.900 ( 0.214 -0.269 -46.424) 46.426 7.041 ( -1.231 -0.493 -34.352) 34.378 7.377 ( -2.481 -0.021 -31.518) 31.616 15.341 ( -0.103 2.191 25.519) 25.613 16.507 ( -0.033 1.779 -16.525) 16.621 16.682 ( 0.499 -5.211 3.227) 6.150 16.808 ( 0.269 0.986 -2.422) 2.628 17.159 ( 2.158 1.420 -0.955) 2.754 17.298 ( 1.190 -3.245 -4.968) 6.052 18.681 ( 1.724 -3.813 18.265) 18.739 19.274 ( 7.290 -11.325 -6.805) 15.090 ======================= Grid point 396 (124/180) ======================= q-point: (-0.09 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -0.000 2.745 10.350) 10.707 1.172 ( -0.000 0.776 -15.102) 15.122 1.382 ( -0.000 4.309 25.978) 26.333 1.956 ( -0.000 1.155 5.070) 5.200 2.385 ( 0.000 -0.337 -1.637) 1.672 2.562 ( 0.000 -1.410 1.965) 2.419 2.623 ( -0.000 0.800 -0.626) 1.016 2.723 ( -0.000 2.759 -9.480) 9.873 3.155 ( 0.000 -2.440 -2.573) 3.547 3.335 ( -0.000 0.852 -18.922) 18.941 3.800 ( 0.000 -0.075 50.604) 50.604 5.256 ( 0.000 -0.289 47.944) 47.945 5.726 ( -0.000 0.201 45.386) 45.387 5.904 ( 0.000 -0.191 -46.247) 46.247 7.032 ( 0.000 -0.365 -34.600) 34.602 7.352 ( -0.000 0.053 -31.312) 31.312 15.326 ( -0.000 1.582 24.989) 25.039 16.494 ( -0.000 1.574 -17.423) 17.494 16.724 ( 0.000 -4.604 1.438) 4.823 16.803 ( -0.000 1.123 -1.548) 1.913 17.169 ( -0.000 1.324 2.158) 2.532 17.330 ( 0.000 -2.197 -4.414) 4.930 18.724 ( 0.000 -2.980 18.942) 19.175 19.431 ( 0.000 -9.372 -13.176) 16.169 ======================= Grid point 399 (125/180) ======================= q-point: ( 0.18 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 8.281 -0.000 3.787) 9.106 1.371 ( 3.433 -0.000 2.928) 4.512 1.719 ( 6.730 -0.000 10.832) 12.752 1.862 ( -1.839 0.000 3.271) 3.753 2.042 ( -5.227 0.000 -5.520) 7.602 2.510 ( 3.582 -0.000 -8.043) 8.805 2.856 ( -0.193 0.000 3.391) 3.397 2.979 ( -1.529 0.000 -2.115) 2.610 3.083 ( -0.586 0.000 -2.814) 2.875 3.335 ( 1.451 -0.000 -22.039) 22.087 3.758 ( -0.306 0.000 49.724) 49.725 5.516 ( 3.592 -0.000 42.344) 42.496 5.864 ( 0.017 -0.000 -29.216) 29.216 5.944 ( 2.755 -0.000 28.863) 28.994 7.141 ( 1.229 -0.000 -32.347) 32.370 7.605 ( 3.056 -0.000 -32.144) 32.288 15.342 ( 0.727 -0.000 24.813) 24.823 16.517 ( 1.059 -0.000 -16.493) 16.527 16.610 ( -5.192 0.000 5.369) 7.469 16.747 ( -0.313 0.000 -8.971) 8.977 16.948 ( -2.362 0.000 5.474) 5.962 17.195 ( -2.808 0.000 -8.340) 8.800 18.550 ( -2.813 0.000 16.788) 17.022 18.819 ( -6.709 0.000 11.569) 13.374 ======================= Grid point 400 (126/180) ======================= q-point: ( 0.27 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 5.415 2.922 4.660) 7.719 1.455 ( 3.634 -4.040 1.308) 5.589 1.811 ( 2.744 2.984 5.433) 6.779 1.860 ( 1.412 -3.372 5.363) 6.491 1.949 ( -3.823 0.440 -4.694) 6.070 2.588 ( 4.079 -0.192 -7.775) 8.782 2.824 ( -2.751 -0.048 3.609) 4.538 2.924 ( -3.388 1.111 -0.971) 3.696 3.079 ( -0.245 -0.367 -1.914) 1.964 3.363 ( 1.179 -0.069 -22.393) 22.424 3.758 ( 0.259 0.033 49.070) 49.071 5.568 ( 1.702 -0.097 40.975) 41.010 5.862 ( -0.176 -0.198 -38.987) 38.988 5.984 ( 1.245 0.235 38.177) 38.198 7.156 ( 0.333 0.020 -31.905) 31.906 7.641 ( 0.712 0.062 -31.792) 31.800 15.359 ( 1.006 -0.132 25.246) 25.267 16.512 ( -4.059 0.621 5.576) 6.925 16.542 ( 1.086 -0.267 -12.890) 12.938 16.749 ( 0.517 -0.289 -13.479) 13.492 16.916 ( -1.091 0.023 5.361) 5.471 17.146 ( -2.154 0.170 -9.405) 9.650 18.504 ( -1.840 0.168 16.305) 16.410 18.719 ( -3.745 0.370 13.552) 14.065 ======================= Grid point 401 (127/180) ======================= q-point: ( 0.36 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.877 4.553 7.266) 8.620 1.540 ( 1.352 -3.924 -1.921) 4.573 1.828 ( -1.865 2.204 -2.589) 3.878 1.856 ( 1.729 -0.893 -0.430) 1.993 1.965 ( 3.293 -0.759 7.556) 8.277 2.642 ( 1.002 1.188 -8.069) 8.217 2.774 ( -2.425 -1.479 3.495) 4.503 2.860 ( -1.783 0.519 1.706) 2.522 3.070 ( -1.237 -0.718 -1.092) 1.800 3.377 ( 0.321 0.193 -23.008) 23.011 3.766 ( 0.652 0.245 48.299) 48.304 5.578 ( -0.752 0.042 40.629) 40.636 5.862 ( -0.060 -0.392 -40.935) 40.937 5.983 ( -1.064 0.446 39.484) 39.501 7.153 ( -0.698 -0.040 -31.792) 31.800 7.631 ( -1.684 -0.104 -31.561) 31.606 15.380 ( 1.228 0.237 26.043) 26.073 16.452 ( -1.973 -0.438 6.337) 6.651 16.564 ( 1.024 0.176 -8.191) 8.257 16.775 ( 2.118 0.092 -19.843) 19.956 16.904 ( -0.213 -0.206 4.855) 4.864 17.114 ( -1.214 -0.414 -10.132) 10.213 18.479 ( -0.768 -0.248 15.883) 15.904 18.670 ( -1.431 -0.417 13.945) 14.025 ======================= Grid point 402 (128/180) ======================= q-point: (-0.55 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -3.508 4.973 7.652) 9.777 1.550 ( -2.635 -1.582 -5.601) 6.389 1.758 ( -2.469 2.281 1.991) 3.907 1.936 ( 4.017 -0.270 -1.015) 4.152 2.026 ( 3.671 0.909 5.759) 6.890 2.602 ( -2.571 2.619 -5.294) 6.441 2.761 ( -1.443 -3.774 1.571) 4.336 2.865 ( 1.605 -0.649 3.337) 3.759 3.044 ( -2.019 -1.095 -0.628) 2.381 3.373 ( -0.388 0.507 -24.292) 24.301 3.777 ( 0.813 0.600 47.788) 47.799 5.538 ( -3.262 0.302 41.286) 41.416 5.865 ( -0.050 -0.652 -37.959) 37.965 5.941 ( -2.772 0.679 36.233) 36.345 7.131 ( -1.611 -0.177 -32.098) 32.138 7.583 ( -3.452 -0.366 -31.579) 31.770 15.399 ( 1.191 1.058 26.995) 27.042 16.443 ( -0.035 -1.816 4.928) 5.253 16.576 ( 0.419 0.252 -3.404) 3.439 16.818 ( 2.384 1.534 -18.474) 18.690 16.923 ( 2.045 -1.497 -1.433) 2.911 17.107 ( -0.237 -1.547 -10.450) 10.566 18.479 ( 0.266 -1.112 15.729) 15.771 18.674 ( 0.971 -2.168 13.364) 13.574 ======================= Grid point 403 (129/180) ======================= q-point: (-0.45 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -6.565 4.982 7.119) 10.890 1.471 ( -5.682 0.344 -9.591) 11.153 1.695 ( -2.173 3.820 8.723) 9.767 1.982 ( 2.045 2.345 3.175) 4.445 2.112 ( 5.412 -0.087 -0.224) 5.418 2.541 ( -1.378 2.352 -3.494) 4.431 2.760 ( -2.245 -3.850 1.450) 4.687 2.903 ( 1.284 -1.105 2.906) 3.364 3.019 ( -1.516 -1.740 -0.231) 2.320 3.358 ( -0.527 0.640 -25.730) 25.743 3.787 ( 0.835 0.888 47.698) 47.714 5.455 ( -5.001 0.376 42.974) 43.265 5.858 ( -2.464 -0.760 20.432) 20.594 5.888 ( -0.876 0.741 -22.148) 22.178 7.097 ( -2.129 -0.373 -32.784) 32.855 7.511 ( -4.226 -0.459 -31.700) 31.983 15.407 ( 0.847 2.068 27.652) 27.742 16.470 ( 0.828 -2.961 1.255) 3.321 16.579 ( 0.066 -0.013 -0.403) 0.409 16.832 ( 0.842 1.969 -8.558) 8.822 17.006 ( 4.876 -1.796 -12.229) 13.287 17.128 ( 0.649 -2.987 -9.706) 10.176 18.506 ( 1.142 -2.311 16.007) 16.214 18.744 ( 3.675 -5.003 11.314) 12.905 ======================= Grid point 404 (130/180) ======================= q-point: (-0.36 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -7.696 4.908 7.077) 11.550 1.348 ( -6.179 1.111 -11.925) 13.477 1.615 ( -2.188 5.880 13.561) 14.942 1.994 ( 1.448 2.908 3.552) 4.813 2.219 ( 5.458 -0.465 -1.024) 5.573 2.521 ( 0.758 1.594 -1.588) 2.374 2.720 ( -3.957 -1.736 0.951) 4.425 2.909 ( -1.657 -0.091 0.063) 1.661 3.026 ( 0.517 -3.153 0.489) 3.232 3.348 ( -0.093 0.455 -25.748) 25.752 3.795 ( 0.727 0.922 48.067) 48.082 5.354 ( -5.001 0.088 45.254) 45.530 5.798 ( -3.074 0.178 45.243) 45.348 5.888 ( 0.301 -0.199 -46.913) 46.914 7.060 ( -2.041 -0.561 -33.643) 33.710 7.436 ( -3.839 -0.287 -31.673) 31.906 15.401 ( 0.398 2.863 27.677) 27.827 16.509 ( 0.768 -2.615 -5.931) 6.527 16.583 ( 0.010 -1.229 3.300) 3.521 16.829 ( 0.361 1.593 -5.091) 5.347 17.111 ( 4.644 -0.572 -13.553) 14.338 17.174 ( 1.119 -4.578 -7.449) 8.815 18.555 ( 1.609 -3.643 16.644) 17.114 18.889 ( 5.859 -9.071 6.642) 12.677 ======================= Grid point 405 (131/180) ======================= q-point: (-0.27 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -5.593 4.834 7.934) 10.844 1.237 ( -4.130 1.233 -13.416) 14.092 1.533 ( -1.301 6.911 17.304) 18.679 1.994 ( 0.710 2.700 3.177) 4.230 2.322 ( 4.811 -0.434 -0.071) 4.831 2.534 ( 0.718 0.029 1.570) 1.727 2.655 ( -2.822 -0.089 -1.168) 3.056 2.846 ( -3.478 2.434 -3.154) 5.288 3.070 ( 0.889 -3.943 -0.278) 4.051 3.347 ( 0.184 0.333 -24.026) 24.029 3.800 ( 0.441 0.685 48.848) 48.855 5.276 ( -3.036 -0.333 47.104) 47.203 5.750 ( -1.751 0.340 45.279) 45.314 5.895 ( 0.205 -0.332 -46.818) 46.820 7.032 ( -1.271 -0.653 -34.348) 34.377 7.377 ( -2.317 -0.021 -31.450) 31.535 15.382 ( 0.083 3.143 27.122) 27.304 16.528 ( 0.273 0.291 -13.498) 13.504 16.605 ( 0.151 -4.338 6.444) 7.769 16.824 ( 0.174 1.216 -3.727) 3.924 17.177 ( 2.350 0.850 -9.616) 9.935 17.234 ( 1.039 -5.167 -5.869) 7.888 18.615 ( 1.274 -4.639 17.437) 18.089 19.085 ( 5.224 -13.130 -0.543) 14.142 ======================= Grid point 406 (132/180) ======================= q-point: (-0.18 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -0.000 4.538 9.044) 10.119 1.187 ( -0.000 1.133 -14.267) 14.312 1.468 ( -0.000 6.811 20.597) 21.694 1.982 ( -0.000 2.257 3.598) 4.248 2.381 ( 0.000 -0.194 0.122) 0.229 2.538 ( 0.000 -1.696 2.909) 3.367 2.634 ( -0.000 0.661 -1.558) 1.692 2.775 ( -0.000 3.949 -6.473) 7.582 3.108 ( 0.000 -3.703 -1.296) 3.924 3.346 ( -0.000 0.531 -22.034) 22.040 3.801 ( -0.000 0.341 49.726) 49.727 5.250 ( 0.000 -0.486 47.807) 47.809 5.730 ( -0.000 0.343 45.233) 45.235 5.900 ( 0.000 -0.323 -46.537) 46.538 7.024 ( 0.000 -0.621 -34.610) 34.615 7.353 ( -0.000 0.089 -31.299) 31.299 15.360 ( -0.000 2.868 26.298) 26.454 16.521 ( -0.000 1.754 -15.483) 15.582 16.645 ( 0.000 -5.546 4.615) 7.215 16.818 ( -0.000 0.955 -2.789) 2.948 17.190 ( -0.000 1.359 -4.804) 4.992 17.281 ( 0.000 -4.332 -5.076) 6.673 18.665 ( 0.000 -4.744 18.094) 18.705 19.246 ( 0.000 -14.335 -6.645) 15.800 ======================= Grid point 411 (133/180) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 0.979 -0.000 3.263) 3.406 1.495 ( 2.260 -0.000 2.525) 3.388 1.839 ( -3.274 0.000 -1.056) 3.440 1.858 ( 2.854 -0.000 -2.968) 4.117 1.956 ( 3.922 -0.000 8.081) 8.983 2.652 ( 2.129 -0.000 -8.857) 9.109 2.761 ( -3.556 0.000 4.197) 5.501 2.865 ( -2.407 0.000 1.344) 2.756 3.064 ( -1.262 0.000 -0.518) 1.364 3.378 ( 0.416 -0.000 -23.033) 23.036 3.768 ( 0.744 -0.000 48.070) 48.076 5.578 ( -0.667 0.000 40.522) 40.528 5.859 ( -0.093 0.000 -38.826) 38.827 5.987 ( -1.037 0.000 37.413) 37.428 7.152 ( -0.731 0.000 -31.784) 31.793 7.630 ( -1.768 0.000 -31.553) 31.603 15.382 ( 1.436 -0.000 26.111) 26.150 16.449 ( -2.389 0.000 6.471) 6.898 16.565 ( 1.082 -0.000 -7.862) 7.936 16.775 ( 2.452 -0.000 -20.477) 20.623 16.902 ( -0.462 0.000 4.924) 4.946 17.111 ( -1.509 0.000 -10.214) 10.325 18.477 ( -0.988 0.000 15.861) 15.892 18.667 ( -1.861 0.000 13.959) 14.082 ======================= Grid point 412 (134/180) ======================= q-point: (-0.64 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -3.800 3.278 4.245) 6.573 1.518 ( -1.439 -2.011 -1.246) 2.769 1.779 ( -2.355 0.593 0.360) 2.455 1.936 ( 4.887 0.196 -4.593) 6.710 2.035 ( 4.139 0.253 9.141) 10.037 2.641 ( -2.098 2.408 -6.739) 7.458 2.709 ( -2.683 -2.839 3.285) 5.104 2.859 ( 1.483 -0.176 3.287) 3.610 3.032 ( -2.214 -0.483 0.409) 2.303 3.378 ( -0.318 0.185 -24.469) 24.472 3.784 ( 0.975 0.256 47.058) 47.069 5.541 ( -3.191 0.101 41.012) 41.137 5.858 ( -0.186 -0.281 -32.599) 32.600 5.949 ( -2.657 0.301 30.741) 30.857 7.129 ( -1.684 -0.067 -32.055) 32.099 7.579 ( -3.518 -0.134 -31.503) 31.699 15.411 ( 1.609 0.403 27.448) 27.498 16.424 ( -0.568 -0.658 6.345) 6.404 16.578 ( 0.319 0.070 -2.813) 2.832 16.839 ( 3.962 1.035 -24.399) 24.740 16.901 ( 0.378 -1.089 2.248) 2.526 17.091 ( -0.717 -0.569 -11.339) 11.376 18.468 ( -0.138 -0.399 15.564) 15.570 18.652 ( 0.106 -0.758 13.611) 13.632 ======================= Grid point 413 (135/180) ======================= q-point: (-0.55 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -6.845 4.106 4.789) 9.309 1.463 ( -5.176 -1.049 -6.330) 8.244 1.739 ( -1.305 1.880 5.053) 5.548 2.013 ( 3.420 1.634 -2.939) 4.796 2.115 ( 4.890 0.447 6.073) 7.810 2.579 ( -1.647 2.824 -2.420) 4.067 2.695 ( -1.980 -4.500 1.795) 5.234 2.895 ( 1.639 -0.048 3.660) 4.011 2.995 ( -2.083 -1.334 0.907) 2.635 3.366 ( -0.635 0.358 -26.470) 26.480 3.799 ( 0.991 0.656 46.286) 46.301 5.459 ( -5.113 0.200 42.541) 42.848 5.848 ( -1.739 -0.528 7.627) 7.840 5.898 ( -1.612 0.535 -9.675) 9.823 7.092 ( -2.234 -0.225 -32.722) 32.799 7.506 ( -4.149 -0.264 -31.558) 31.830 15.434 ( 1.377 1.304 28.757) 28.819 16.433 ( 0.360 -1.859 5.376) 5.700 16.579 ( -0.081 0.012 -0.703) 0.708 16.866 ( 0.790 2.446 -6.398) 6.895 16.969 ( 4.312 -3.004 -17.255) 18.037 17.095 ( 0.389 -1.436 -13.376) 13.459 18.478 ( 0.580 -1.281 15.674) 15.737 18.686 ( 2.174 -2.672 12.442) 12.910 ======================= Grid point 414 (136/180) ======================= q-point: (-0.45 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -7.844 4.423 5.381) 10.490 1.355 ( -6.116 -0.059 -9.736) 11.497 1.692 ( -1.346 4.013 8.685) 9.662 2.042 ( 1.812 3.242 -0.811) 3.802 2.214 ( 5.370 -0.215 3.485) 6.405 2.545 ( -0.203 1.776 0.817) 1.966 2.684 ( -2.562 -3.149 0.223) 4.066 2.910 ( -0.200 0.286 2.317) 2.343 2.983 ( -0.492 -2.509 2.063) 3.285 3.353 ( -0.394 0.253 -27.830) 27.834 3.811 ( 0.823 1.012 45.964) 45.982 5.355 ( -5.309 0.044 44.812) 45.126 5.800 ( -2.823 0.016 42.614) 42.708 5.886 ( 0.070 -0.015 -44.758) 44.758 7.052 ( -2.136 -0.435 -33.602) 33.673 7.432 ( -3.637 -0.205 -31.535) 31.744 15.441 ( 0.859 2.399 29.422) 29.532 16.460 ( 0.487 -3.093 3.306) 4.554 16.577 ( -0.104 -0.073 -0.245) 0.275 16.857 ( 0.240 2.066 -3.780) 4.314 17.072 ( 3.085 -4.516 -14.606) 15.596 17.129 ( 2.146 -1.202 -17.941) 18.109 18.508 ( 0.984 -2.525 16.175) 16.401 18.774 ( 3.668 -5.956 9.808) 12.047 ======================= Grid point 415 (137/180) ======================= q-point: (-0.36 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -5.584 4.697 6.367) 9.684 1.251 ( -4.182 0.589 -11.867) 12.596 1.631 ( -0.938 5.902 11.655) 13.098 2.041 ( 0.831 3.500 -0.269) 3.608 2.316 ( 4.904 -0.403 3.700) 6.156 2.532 ( -1.173 -0.290 4.051) 4.227 2.652 ( -1.512 -0.395 -2.316) 2.794 2.880 ( -1.764 2.025 -0.461) 2.725 3.011 ( 0.533 -3.859 2.078) 4.415 3.349 ( -0.019 -0.026 -27.300) 27.300 3.815 ( 0.469 1.146 46.375) 46.392 5.271 ( -3.311 -0.316 46.818) 46.936 5.754 ( -1.674 0.295 44.910) 44.942 5.890 ( 0.150 -0.278 -47.010) 47.011 7.022 ( -1.316 -0.608 -34.345) 34.376 7.376 ( -2.149 -0.013 -31.385) 31.459 15.431 ( 0.330 3.229 29.189) 29.368 16.494 ( 0.297 -3.855 -0.417) 3.889 16.577 ( -0.041 -0.181 0.197) 0.270 16.846 ( 0.114 1.733 -3.764) 4.145 17.147 ( 0.810 -6.192 -7.692) 9.907 17.183 ( 2.467 -0.004 -20.335) 20.485 18.550 ( 0.835 -3.847 16.792) 17.247 18.905 ( 3.334 -10.237 5.362) 12.028 ======================= Grid point 416 (138/180) ======================= q-point: (-0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.000 4.957 7.405) 8.911 1.203 ( -0.000 0.921 -13.004) 13.036 1.573 ( -0.000 6.896 14.511) 16.066 2.023 ( -0.000 3.252 0.836) 3.358 2.379 ( 0.000 -0.219 3.773) 3.779 2.514 ( 0.000 -1.525 3.694) 3.996 2.642 ( -0.000 0.389 -2.372) 2.404 2.834 ( -0.000 3.683 -2.956) 4.723 3.048 ( 0.000 -4.231 0.828) 4.311 3.349 ( 0.000 -0.029 -25.630) 25.630 3.811 ( -0.000 0.999 47.514) 47.524 5.242 ( 0.000 -0.528 47.627) 47.630 5.735 ( -0.000 0.382 45.034) 45.036 5.894 ( 0.000 -0.353 -46.915) 46.917 7.014 ( 0.000 -0.684 -34.624) 34.631 7.355 ( -0.000 0.097 -31.283) 31.284 15.408 ( -0.000 3.482 28.281) 28.494 16.524 ( 0.000 -2.615 -7.821) 8.247 16.582 ( 0.000 -1.675 3.891) 4.236 16.835 ( -0.000 1.449 -3.811) 4.077 17.198 ( 0.000 -3.839 -7.892) 8.776 17.209 ( 0.000 -1.689 -13.571) 13.675 18.592 ( 0.000 -4.709 17.264) 17.895 19.032 ( 0.000 -13.428 0.787) 13.451 ======================= Grid point 423 (139/180) ======================= q-point: (-0.64 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -7.294 0.000 3.272) 7.994 1.452 ( -4.643 0.000 -4.566) 6.512 1.752 ( -0.989 0.000 4.065) 4.183 2.026 ( 4.108 -0.000 -6.686) 7.848 2.120 ( 4.625 -0.000 9.655) 10.706 2.619 ( -1.161 0.000 -6.887) 6.984 2.641 ( -2.679 0.000 6.921) 7.422 2.896 ( 2.010 -0.000 3.746) 4.251 2.984 ( -2.453 0.000 1.338) 2.794 3.369 ( -0.671 0.000 -26.688) 26.696 3.805 ( 1.061 -0.000 45.721) 45.733 5.461 ( -5.153 0.000 42.375) 42.687 5.844 ( -1.569 0.000 5.093) 5.329 5.902 ( -1.788 0.000 -7.252) 7.470 7.091 ( -2.274 0.000 -32.699) 32.778 7.504 ( -4.120 0.000 -31.509) 31.777 15.444 ( 1.593 -0.000 29.202) 29.246 16.418 ( 0.167 -0.000 6.472) 6.474 16.579 ( -0.146 0.000 -0.456) 0.478 16.895 ( -0.048 0.000 3.087) 3.088 16.934 ( 4.653 -0.000 -26.992) 27.390 17.084 ( 0.504 -0.000 -15.511) 15.519 18.469 ( 0.388 -0.000 15.555) 15.560 18.666 ( 1.678 -0.000 12.830) 12.939 ======================= Grid point 425 (140/180) ======================= q-point: (-0.55 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -8.254 1.920 3.866) 9.315 1.351 ( -5.743 -0.315 -8.024) 9.873 1.732 ( -0.791 1.328 6.339) 6.525 2.081 ( 2.211 1.550 -6.779) 7.297 2.212 ( 5.070 -0.042 9.158) 10.468 2.577 ( -1.600 2.336 4.083) 4.969 2.632 ( -0.693 -3.278 -1.684) 3.750 2.920 ( 0.484 1.022 3.917) 4.077 2.951 ( -1.190 -1.741 2.375) 3.177 3.356 ( -0.581 0.098 -28.885) 28.891 3.822 ( 0.910 0.438 44.579) 44.590 5.356 ( -5.485 0.011 44.551) 44.887 5.800 ( -2.589 -0.023 39.869) 39.953 5.887 ( -0.158 0.027 -42.279) 42.279 7.047 ( -2.192 -0.163 -33.579) 33.651 7.430 ( -3.521 -0.074 -31.461) 31.658 15.467 ( 1.180 0.951 30.624) 30.661 16.427 ( 0.280 -1.153 6.235) 6.347 16.576 ( -0.198 -0.105 0.092) 0.243 16.888 ( 0.078 1.660 0.419) 1.714 17.009 ( 1.797 -2.977 -16.706) 17.064 17.120 ( 3.023 -0.249 -26.186) 26.361 18.482 ( 0.660 -0.880 15.933) 15.971 18.715 ( 2.600 -2.001 11.493) 11.952 ======================= Grid point 426 (141/180) ======================= q-point: (-0.45 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 484 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -5.776 3.017 4.925) 8.168 1.255 ( -4.004 0.036 -10.389) 11.134 1.701 ( -0.600 3.234 7.988) 8.639 2.092 ( 0.895 2.935 -5.498) 6.296 2.309 ( 4.766 -0.435 8.813) 10.028 2.528 ( -2.677 -0.112 6.077) 6.642 2.643 ( 0.105 -0.736 -3.319) 3.401 2.905 ( -0.670 1.342 1.668) 2.243 2.961 ( 0.044 -2.680 4.154) 4.943 3.348 ( -0.219 -0.059 -29.717) 29.718 3.831 ( 0.524 0.886 44.137) 44.149 5.268 ( -3.510 -0.192 46.603) 46.736 5.758 ( -1.579 0.165 44.392) 44.420 5.887 ( 0.068 -0.149 -46.911) 46.911 7.015 ( -1.351 -0.365 -34.345) 34.374 7.376 ( -2.027 -0.005 -31.342) 31.407 15.472 ( 0.562 2.113 31.099) 31.176 16.445 ( 0.139 -2.396 5.265) 5.786 16.575 ( -0.071 -0.250 -0.263) 0.369 16.875 ( 0.049 2.012 -1.561) 2.547 17.058 ( 0.444 -5.250 -10.353) 11.616 17.181 ( 2.574 -0.203 -30.003) 30.114 18.505 ( 0.546 -2.072 16.443) 16.582 18.789 ( 2.172 -5.204 9.317) 10.891 ======================= Grid point 427 (142/180) ======================= q-point: (-0.36 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -0.000 3.926 5.848) 7.043 1.213 ( -0.000 0.390 -11.603) 11.610 1.664 ( -0.000 4.915 9.732) 10.903 2.076 ( -0.000 3.517 -3.538) 4.989 2.373 ( 0.000 -0.544 8.958) 8.975 2.494 ( 0.000 -1.046 4.207) 4.336 2.646 ( -0.000 0.175 -2.965) 2.970 2.881 ( -0.000 2.540 0.136) 2.544 2.987 ( 0.000 -3.754 3.358) 5.037 3.347 ( 0.000 -0.205 -28.855) 28.856 3.828 ( -0.000 1.154 44.806) 44.821 5.235 ( 0.000 -0.403 47.462) 47.464 5.741 ( -0.000 0.297 44.852) 44.853 5.890 ( 0.000 -0.270 -47.258) 47.259 7.005 ( 0.000 -0.529 -34.640) 34.644 7.356 ( -0.000 0.074 -31.270) 31.270 15.458 ( -0.000 2.982 30.500) 30.645 16.468 ( 0.000 -3.496 3.276) 4.791 16.576 ( 0.000 -0.160 -0.753) 0.770 16.860 ( -0.000 1.886 -2.803) 3.378 17.107 ( 0.000 -6.273 -8.269) 10.380 17.208 ( 0.000 -0.141 -26.674) 26.674 18.531 ( 0.000 -3.222 16.762) 17.069 18.864 ( 0.000 -8.605 6.705) 10.908 ======================= Grid point 436 (143/180) ======================= q-point: (-0.55 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -5.911 0.000 4.302) 7.311 1.255 ( -3.878 0.000 -9.747) 10.490 1.725 ( -0.439 0.000 6.790) 6.804 2.116 ( 0.916 -0.000 -8.967) 9.014 2.305 ( 4.636 -0.000 12.070) 12.930 2.528 ( -3.426 0.000 7.086) 7.870 2.636 ( 1.103 -0.000 -3.851) 4.005 2.919 ( -0.758 0.000 1.969) 2.109 2.937 ( 0.196 -0.000 5.420) 5.423 3.347 ( -0.304 0.000 -30.612) 30.613 3.838 ( 0.551 -0.000 43.269) 43.272 5.266 ( -3.583 0.000 46.524) 46.661 5.759 ( -1.535 0.000 44.130) 44.157 5.886 ( 0.028 -0.000 -46.803) 46.803 7.012 ( -1.364 0.000 -34.346) 34.373 7.376 ( -1.983 0.000 -31.327) 31.390 15.489 ( 0.660 -0.000 31.912) 31.919 16.427 ( 0.113 -0.000 6.741) 6.742 16.572 ( -0.127 0.000 0.262) 0.292 16.895 ( 0.041 -0.000 1.320) 1.321 17.012 ( 0.243 -0.000 -13.359) 13.361 17.179 ( 2.606 -0.000 -33.825) 33.925 18.490 ( 0.450 -0.000 16.332) 16.339 18.750 ( 1.808 -0.000 10.676) 10.828 ======================= Grid point 438 (144/180) ======================= q-point: (-0.45 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -0.000 1.530 4.836) 5.072 1.216 ( -0.000 0.046 -10.611) 10.611 1.715 ( -0.000 1.747 7.274) 7.481 2.118 ( -0.000 1.718 -8.393) 8.567 2.365 ( 0.000 -0.411 14.093) 14.099 2.483 ( 0.000 -0.371 4.445) 4.461 2.648 ( -0.000 0.046 -3.277) 3.277 2.908 ( -0.000 0.988 1.880) 2.124 2.944 ( 0.000 -1.669 5.217) 5.477 3.345 ( 0.000 -0.091 -30.851) 30.851 3.842 ( -0.000 0.508 43.055) 43.058 5.231 ( 0.000 -0.150 47.364) 47.364 5.744 ( -0.000 0.112 44.745) 44.745 5.887 ( 0.000 -0.101 -47.460) 47.460 6.999 ( 0.000 -0.199 -34.651) 34.652 7.357 ( -0.000 0.027 -31.263) 31.263 15.491 ( -0.000 1.200 32.082) 32.105 16.432 ( 0.000 -1.230 6.455) 6.571 16.572 ( 0.000 -0.247 0.057) 0.254 16.889 ( -0.000 1.594 0.016) 1.594 17.028 ( 0.000 -3.530 -11.540) 12.068 17.205 ( 0.000 -0.095 -34.164) 34.164 18.498 ( 0.000 -1.109 16.550) 16.587 18.779 ( 0.000 -2.825 9.853) 10.250 ======================= Grid point 500 (145/180) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.000 0.000 -12.375) 12.375 0.881 ( 0.000 0.000 12.375) 12.375 1.874 ( 0.000 0.000 -17.054) 17.054 1.874 ( 0.000 0.000 17.054) 17.054 2.415 ( 0.000 0.000 -8.348) 8.348 2.415 ( 0.000 0.000 8.348) 8.348 2.601 ( 0.000 0.000 -1.107) 1.107 2.601 ( 0.000 0.000 1.107) 1.107 3.147 ( 0.000 0.000 -1.330) 1.330 3.147 ( 0.000 0.000 1.330) 1.330 4.883 ( 0.000 0.000 -51.702) 51.702 4.883 ( 0.000 0.000 51.702) 51.702 6.219 ( 0.000 0.000 -43.616) 43.616 6.219 ( 0.000 0.000 43.616) 43.616 6.612 ( 0.000 0.000 -39.720) 39.720 6.612 ( 0.000 0.000 39.720) 39.720 15.895 ( 0.000 0.000 -30.534) 30.534 15.895 ( 0.000 0.000 30.534) 30.534 16.810 ( 0.000 0.000 -1.449) 1.449 16.810 ( 0.000 0.000 1.449) 1.449 17.255 ( 0.000 0.000 -4.533) 4.533 17.255 ( 0.000 0.000 4.533) 4.533 19.145 ( 0.000 0.000 -18.592) 18.592 19.145 ( 0.000 0.000 18.592) 18.592 ======================= Grid point 502 (146/180) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 4.558 -0.899 -11.659) 12.551 0.930 ( 4.558 -0.899 11.659) 12.551 1.885 ( 1.309 0.238 -16.341) 16.395 1.885 ( 1.309 0.238 16.341) 16.395 2.346 ( -6.000 -1.561 -6.782) 9.189 2.346 ( -6.000 -1.561 6.782) 9.189 2.678 ( 6.087 -0.185 -1.890) 6.376 2.678 ( 6.087 -0.185 1.890) 6.376 3.136 ( -0.885 0.698 -1.636) 1.987 3.136 ( -0.885 0.698 1.636) 1.987 4.877 ( -0.545 0.180 -51.750) 51.754 4.877 ( -0.545 0.180 51.750) 51.754 6.236 ( 1.823 0.173 -43.267) 43.305 6.236 ( 1.823 0.173 43.267) 43.305 6.634 ( 2.194 -0.032 -39.879) 39.939 6.634 ( 2.194 -0.032 39.879) 39.939 15.902 ( 0.207 -1.250 -30.566) 30.592 15.902 ( 0.207 -1.250 30.566) 30.592 16.801 ( -0.479 0.945 -1.640) 1.952 16.801 ( -0.479 0.945 1.640) 1.952 17.233 ( -1.859 0.924 -4.608) 5.054 17.233 ( -1.859 0.924 4.608) 5.054 19.100 ( -3.495 2.304 -16.984) 17.492 19.100 ( -3.495 2.304 16.984) 17.492 ======================= Grid point 504 (147/180) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 6.831 -1.900 -9.982) 12.244 1.053 ( 6.831 -1.900 9.982) 12.244 1.916 ( 2.138 0.860 -13.725) 13.917 1.916 ( 2.138 0.860 13.725) 13.917 2.247 ( -5.635 -2.813 -9.181) 11.133 2.247 ( -5.635 -2.813 9.181) 11.133 2.797 ( 5.796 -0.391 -3.947) 7.023 2.797 ( 5.796 -0.391 3.947) 7.023 3.104 ( -1.542 1.276 -2.370) 3.102 3.104 ( -1.542 1.276 2.370) 3.102 4.862 ( -0.857 0.244 -51.875) 51.883 4.862 ( -0.857 0.244 51.875) 51.883 6.281 ( 2.890 0.219 -42.289) 42.388 6.281 ( 2.890 0.219 42.289) 42.388 6.692 ( 3.801 0.042 -40.257) 40.436 6.692 ( 3.801 0.042 40.257) 40.436 15.920 ( 0.272 -2.185 -30.664) 30.743 15.920 ( 0.272 -2.185 30.664) 30.743 16.777 ( -1.035 1.614 -2.085) 2.833 16.777 ( -1.035 1.614 2.085) 2.833 17.172 ( -3.319 1.836 -4.847) 6.155 17.172 ( -3.319 1.836 4.847) 6.155 18.994 ( -4.909 3.438 -13.341) 14.625 18.994 ( -4.909 3.438 13.341) 14.625 ======================= Grid point 506 (148/180) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 6.843 -2.719 -8.143) 10.979 1.203 ( 6.843 -2.719 8.143) 10.979 1.935 ( 0.273 2.043 -9.224) 9.452 1.935 ( 0.273 2.043 9.224) 9.452 2.194 ( -2.042 -4.083 -16.129) 16.763 2.194 ( -2.042 -4.083 16.129) 16.763 2.890 ( 3.342 0.133 -4.447) 5.564 2.890 ( 3.342 0.133 4.447) 5.564 3.066 ( -1.079 1.291 -3.341) 3.741 3.066 ( -1.079 1.291 3.341) 3.741 4.843 ( -0.838 0.171 -52.008) 52.015 4.843 ( -0.838 0.171 52.008) 52.015 6.336 ( 2.952 0.132 -40.954) 41.061 6.336 ( 2.952 0.132 40.954) 41.061 6.770 ( 4.237 0.185 -40.584) 40.805 6.770 ( 4.237 0.185 40.584) 40.805 15.943 ( 0.170 -2.538 -30.866) 30.971 15.943 ( 0.170 -2.538 30.866) 30.971 16.737 ( -1.781 1.956 -2.934) 3.950 16.737 ( -1.781 1.956 2.934) 3.950 17.090 ( -3.430 2.203 -4.967) 6.425 17.090 ( -3.430 2.203 4.967) 6.425 18.880 ( -4.148 3.224 -9.876) 11.186 18.880 ( -4.148 3.224 9.876) 11.186 ======================= Grid point 508 (149/180) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 5.509 -2.796 -6.884) 9.249 1.344 ( 5.509 -2.796 6.884) 9.249 1.891 ( -2.671 2.071 -6.219) 7.078 1.891 ( -2.671 2.071 6.219) 7.078 2.229 ( 1.906 -3.561 -19.997) 20.401 2.229 ( 1.906 -3.561 19.997) 20.401 2.905 ( -0.804 1.466 -2.372) 2.903 2.905 ( -0.804 1.466 2.372) 2.903 3.063 ( 1.216 0.206 -4.095) 4.276 3.063 ( 1.216 0.206 4.095) 4.276 4.829 ( -0.568 0.058 -52.079) 52.082 4.829 ( -0.568 0.058 52.079) 52.082 6.386 ( 2.159 0.025 -39.711) 39.770 6.386 ( 2.159 0.025 39.711) 39.770 6.842 ( 3.271 0.240 -40.671) 40.803 6.842 ( 3.271 0.240 40.671) 40.803 15.962 ( 0.020 -2.095 -31.235) 31.305 15.962 ( 0.020 -2.095 31.235) 31.305 16.684 ( -2.117 1.825 -4.961) 5.695 16.684 ( -2.117 1.825 4.961) 5.695 17.022 ( -2.054 1.606 -4.398) 5.113 17.022 ( -2.054 1.606 4.398) 5.113 18.796 ( -2.500 2.192 -7.734) 8.419 18.796 ( -2.500 2.192 7.734) 8.419 ======================= Grid point 510 (150/180) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 2.491 -1.390 -6.477) 7.078 1.440 ( 2.491 -1.390 6.477) 7.078 1.830 ( -1.794 1.004 -3.338) 3.921 1.830 ( -1.794 1.004 3.338) 3.921 2.286 ( 1.378 -1.458 -20.468) 20.566 2.286 ( 1.378 -1.458 20.468) 20.566 2.871 ( -0.986 0.912 -1.124) 1.751 2.871 ( -0.986 0.912 1.124) 1.751 3.085 ( 0.758 -0.056 -4.506) 4.570 3.085 ( 0.758 -0.056 4.506) 4.570 4.821 ( -0.195 0.005 -52.091) 52.091 4.821 ( -0.195 0.005 52.091) 52.091 6.414 ( 0.789 -0.007 -38.977) 38.985 6.414 ( 0.789 -0.007 38.977) 38.985 6.884 ( 1.223 0.111 -40.617) 40.636 6.884 ( 1.223 0.111 40.617) 40.636 15.974 ( -0.023 -0.827 -31.620) 31.630 15.974 ( -0.023 -0.827 31.620) 31.630 16.642 ( -0.979 0.786 -7.015) 7.127 16.642 ( -0.979 0.786 7.015) 7.127 16.989 ( -0.590 0.547 -3.694) 3.781 16.989 ( -0.590 0.547 3.694) 3.781 18.753 ( -0.814 0.774 -6.818) 6.909 18.753 ( -0.814 0.774 6.818) 6.909 ======================= Grid point 524 (151/180) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 6.757 -0.000 -10.091) 12.144 1.038 ( 6.757 -0.000 10.091) 12.144 1.924 ( 2.518 -0.000 -13.911) 14.137 1.924 ( 2.518 -0.000 13.911) 14.137 2.224 ( -5.801 0.000 -7.018) 9.105 2.224 ( -5.801 0.000 7.018) 9.105 2.794 ( 5.881 -0.000 -3.426) 6.806 2.794 ( 5.881 -0.000 3.426) 6.806 3.114 ( -1.602 0.000 -1.614) 2.274 3.114 ( -1.602 0.000 1.614) 2.274 4.864 ( -0.904 0.000 -51.876) 51.883 4.864 ( -0.904 0.000 51.876) 51.883 6.282 ( 2.837 -0.000 -42.345) 42.440 6.282 ( 2.837 -0.000 42.345) 42.440 6.693 ( 3.847 -0.000 -40.311) 40.494 6.693 ( 3.847 -0.000 40.311) 40.494 15.904 ( 0.411 -0.000 -30.536) 30.539 15.904 ( 0.411 -0.000 30.536) 30.539 16.790 ( -1.128 0.000 -0.820) 1.394 16.790 ( -1.128 0.000 0.820) 1.394 17.186 ( -3.386 0.000 -5.234) 6.234 17.186 ( -3.386 0.000 5.234) 6.234 19.021 ( -5.336 0.000 -14.033) 15.013 19.021 ( -5.336 0.000 14.033) 15.013 ======================= Grid point 526 (152/180) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 6.884 -1.047 -7.893) 10.526 1.174 ( 6.884 -1.047 7.893) 10.526 1.963 ( 1.003 1.299 -6.102) 6.319 1.963 ( 1.003 1.299 6.102) 6.319 2.145 ( -2.327 -2.022 -15.759) 16.058 2.145 ( -2.327 -2.022 15.759) 16.058 2.890 ( 3.811 -0.017 -4.080) 5.583 2.890 ( 3.811 -0.017 4.080) 5.583 3.080 ( -1.508 0.510 -2.283) 2.783 3.080 ( -1.508 0.510 2.283) 2.783 4.845 ( -0.924 0.067 -52.025) 52.033 4.845 ( -0.924 0.067 52.025) 52.033 6.338 ( 2.867 0.049 -41.086) 41.186 6.338 ( 2.867 0.049 41.086) 41.186 6.772 ( 4.286 0.072 -40.698) 40.923 6.772 ( 4.286 0.072 40.698) 40.923 15.917 ( 0.567 -0.897 -30.613) 30.632 15.917 ( 0.567 -0.897 30.613) 30.632 16.758 ( -1.988 0.709 -1.110) 2.385 16.758 ( -1.988 0.709 1.110) 2.385 17.112 ( -3.839 0.741 -5.560) 6.797 17.112 ( -3.839 0.741 5.560) 6.797 18.915 ( -4.958 1.258 -10.665) 11.828 18.915 ( -4.958 1.258 10.665) 11.828 ======================= Grid point 528 (153/180) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 6.051 -1.717 -5.977) 8.677 1.309 ( 6.051 -1.717 5.977) 8.677 1.922 ( -3.174 1.836 -5.181) 6.347 1.922 ( -3.174 1.836 5.181) 6.347 2.181 ( 3.122 -2.646 -22.146) 22.521 2.181 ( 3.122 -2.646 22.146) 22.521 2.921 ( -0.534 0.631 -2.928) 3.043 2.921 ( -0.534 0.631 2.928) 3.043 3.067 ( 0.686 0.282 -3.654) 3.728 3.067 ( 0.686 0.282 3.654) 3.728 4.830 ( -0.637 0.034 -52.109) 52.113 4.830 ( -0.637 0.034 52.109) 52.113 6.386 ( 2.107 0.014 -39.866) 39.922 6.386 ( 2.107 0.014 39.866) 39.922 6.845 ( 3.234 0.152 -40.799) 40.927 6.845 ( 3.234 0.152 40.799) 40.927 15.937 ( 0.767 -1.178 -30.882) 30.914 15.937 ( 0.767 -1.178 30.882) 30.914 16.706 ( -2.634 1.028 -3.701) 4.658 16.706 ( -2.634 1.028 3.701) 4.658 17.040 ( -2.806 0.876 -4.983) 5.786 17.040 ( -2.806 0.876 4.983) 5.786 18.823 ( -3.485 1.378 -8.295) 9.103 18.823 ( -3.485 1.378 8.295) 9.103 ======================= Grid point 530 (154/180) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 4.080 -1.225 -5.381) 6.863 1.420 ( 4.080 -1.225 5.381) 6.863 1.848 ( -2.796 1.248 -3.207) 4.434 1.848 ( -2.796 1.248 3.207) 4.434 2.263 ( 3.166 -1.521 -21.439) 21.725 2.263 ( 3.166 -1.521 21.439) 21.725 2.883 ( -2.056 0.628 -1.707) 2.745 2.883 ( -2.056 0.628 1.707) 2.745 3.085 ( 0.827 0.051 -4.457) 4.533 3.085 ( 0.827 0.051 4.457) 4.533 4.821 ( -0.217 -0.008 -52.092) 52.092 4.821 ( -0.217 -0.008 52.092) 52.092 6.414 ( 0.793 -0.006 -39.048) 39.056 6.414 ( 0.793 -0.006 39.048) 39.056 6.886 ( 1.082 0.102 -40.666) 40.680 6.886 ( 1.082 0.102 40.666) 40.680 15.962 ( 1.090 -0.634 -31.396) 31.421 15.962 ( 1.090 -0.634 31.396) 31.421 16.652 ( -2.013 0.599 -6.457) 6.790 16.652 ( -2.013 0.599 6.457) 6.790 16.996 ( -1.404 0.363 -3.936) 4.195 16.996 ( -1.404 0.363 3.936) 4.195 18.764 ( -1.903 0.658 -7.037) 7.319 18.764 ( -1.903 0.658 7.037) 7.319 ======================= Grid point 532 (155/180) ======================= q-point: (-0.55 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -0.582 1.018 -6.066) 6.179 1.459 ( -0.582 1.018 6.066) 6.179 1.820 ( 0.608 -0.336 -2.525) 2.618 1.820 ( 0.608 -0.336 2.525) 2.618 2.304 ( 0.650 0.886 -20.323) 20.352 2.304 ( 0.650 0.886 20.323) 20.352 2.857 ( -0.416 -0.904 -1.894) 2.139 2.857 ( -0.416 -0.904 1.894) 2.139 3.087 ( -0.634 0.162 -4.658) 4.704 3.087 ( -0.634 0.162 4.658) 4.704 4.821 ( 0.177 -0.020 -52.026) 52.026 4.821 ( 0.177 -0.020 52.026) 52.026 6.414 ( -0.785 0.006 -38.894) 38.902 6.414 ( -0.785 0.006 38.894) 38.902 6.883 ( -1.376 -0.080 -40.525) 40.549 6.883 ( -1.376 -0.080 40.525) 40.549 15.986 ( 1.324 0.755 -31.888) 31.924 15.986 ( 1.324 0.755 31.888) 31.924 16.630 ( -0.236 -0.724 -7.502) 7.540 16.630 ( -0.236 -0.724 7.502) 7.540 16.980 ( -0.324 -0.574 -3.420) 3.483 16.980 ( -0.324 -0.574 3.420) 3.483 18.742 ( -0.342 -0.623 -6.625) 6.663 18.742 ( -0.342 -0.623 6.625) 6.663 ======================= Grid point 534 (156/180) ======================= q-point: (-0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -4.815 2.923 -6.951) 8.947 1.388 ( -4.815 2.923 6.951) 8.947 1.864 ( 2.459 -1.528 -5.947) 6.614 1.864 ( 2.459 -1.528 5.947) 6.614 2.282 ( -0.640 3.395 -18.670) 18.987 2.282 ( -0.640 3.395 18.670) 18.987 2.877 ( 0.740 -2.185 -3.094) 3.859 2.877 ( 0.740 -2.185 3.094) 3.859 3.062 ( -1.644 0.099 -4.411) 4.709 3.062 ( -1.644 0.099 4.411) 4.709 4.828 ( 0.492 -0.063 -51.970) 51.972 4.828 ( 0.492 -0.063 51.970) 51.972 6.385 ( -2.227 -0.030 -39.503) 39.566 6.385 ( -2.227 -0.030 39.503) 39.566 6.838 ( -3.321 -0.239 -40.474) 40.611 6.838 ( -3.321 -0.239 40.474) 40.611 15.997 ( 1.122 2.489 -31.856) 31.973 15.997 ( 1.122 2.489 31.856) 31.973 16.653 ( 1.326 -2.181 -6.372) 6.864 16.653 ( 1.326 -2.181 6.372) 6.864 16.994 ( 0.929 -1.929 -3.663) 4.243 16.994 ( 0.929 -1.929 3.663) 4.243 18.762 ( 1.302 -2.203 -7.074) 7.522 18.762 ( 1.302 -2.203 7.074) 7.522 ======================= Grid point 536 (157/180) ======================= q-point: (-0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -6.806 3.387 -8.014) 11.046 1.250 ( -6.806 3.387 8.014) 11.046 1.908 ( 0.510 -1.464 -9.277) 9.406 1.908 ( 0.510 -1.464 9.277) 9.406 2.259 ( 2.012 4.430 -15.733) 16.468 2.259 ( 2.012 4.430 15.733) 16.468 2.883 ( -2.241 -0.834 -5.253) 5.771 2.883 ( -2.241 -0.834 5.253) 5.771 3.045 ( 0.047 -1.339 -3.891) 4.115 3.045 ( 0.047 -1.339 3.891) 4.115 4.841 ( 0.705 -0.202 -51.916) 51.921 4.841 ( 0.705 -0.202 51.916) 51.921 6.334 ( -3.096 -0.177 -40.729) 40.847 6.334 ( -3.096 -0.177 40.729) 40.847 6.767 ( -4.157 -0.226 -40.380) 40.594 6.767 ( -4.157 -0.226 40.380) 40.594 15.990 ( 0.596 3.710 -31.409) 31.633 15.990 ( 0.596 3.710 31.409) 31.633 16.701 ( 1.467 -2.771 -4.778) 5.715 16.701 ( 1.467 -2.771 4.778) 5.715 17.047 ( 2.495 -3.380 -4.077) 5.855 17.047 ( 2.495 -3.380 4.077) 5.855 18.825 ( 2.909 -3.877 -8.665) 9.929 18.825 ( 2.909 -3.877 8.665) 9.929 ======================= Grid point 538 (158/180) ======================= q-point: (-0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -7.015 3.049 -9.517) 12.210 1.091 ( -7.015 3.049 9.517) 12.210 1.904 ( -1.365 -0.636 -12.743) 12.831 1.904 ( -1.365 -0.636 12.743) 12.831 2.300 ( 5.360 4.028 -11.294) 13.134 2.300 ( 5.360 4.028 11.294) 13.134 2.805 ( -5.431 0.675 -5.408) 7.694 2.805 ( -5.431 0.675 5.408) 7.694 3.077 ( 1.309 -2.287 -3.389) 4.293 3.077 ( 1.309 -2.287 3.389) 4.293 4.857 ( 0.735 -0.381 -51.833) 51.840 4.857 ( 0.735 -0.381 51.833) 51.840 6.276 ( -3.030 -0.371 -42.140) 42.251 6.276 ( -3.030 -0.371 42.140) 42.251 6.691 ( -3.682 -0.063 -40.112) 40.281 6.691 ( -3.682 -0.063 40.112) 40.281 15.967 ( 0.132 4.030 -31.028) 31.289 15.967 ( 0.132 4.030 31.028) 31.289 16.744 ( 0.833 -2.740 -3.981) 4.904 16.744 ( 0.833 -2.740 3.981) 4.904 17.130 ( 2.995 -3.820 -3.930) 6.246 17.130 ( 2.995 -3.820 3.930) 6.246 18.926 ( 3.841 -5.344 -11.606) 13.342 18.926 ( 3.841 -5.344 11.606) 13.342 ======================= Grid point 540 (159/180) ======================= q-point: (-0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -4.687 2.352 -11.092) 12.269 0.955 ( -4.687 2.352 11.092) 12.269 1.881 ( -1.083 -0.192 -15.218) 15.258 1.881 ( -1.083 -0.192 15.218) 15.258 2.387 ( 6.313 3.637 -9.061) 11.627 2.387 ( 6.313 3.637 9.061) 11.627 2.684 ( -6.316 0.705 -3.531) 7.270 2.684 ( -6.316 0.705 3.531) 7.270 3.115 ( 0.845 -2.001 -2.705) 3.469 3.115 ( 0.845 -2.001 2.705) 3.469 4.872 ( 0.490 -0.463 -51.743) 51.748 4.872 ( 0.490 -0.463 51.743) 51.748 6.231 ( -1.888 -0.461 -43.198) 43.241 6.231 ( -1.888 -0.461 43.198) 43.241 6.635 ( -2.132 0.083 -39.791) 39.848 6.635 ( -2.132 0.083 39.791) 39.848 15.939 ( -0.066 3.561 -30.809) 31.014 15.939 ( -0.066 3.561 30.809) 31.014 16.775 ( 0.373 -2.484 -3.252) 4.109 16.775 ( 0.373 -2.484 3.252) 4.109 17.204 ( 1.843 -3.041 -3.789) 5.196 17.204 ( 1.843 -3.041 3.789) 5.196 19.037 ( 2.975 -5.838 -15.203) 16.555 19.037 ( 2.975 -5.838 15.203) 16.555 ======================= Grid point 542 (160/180) ======================= q-point: (-0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -0.000 1.617 -12.027) 12.136 0.894 ( -0.000 1.617 12.027) 12.136 1.872 ( 0.000 -0.185 -16.417) 16.418 1.872 ( 0.000 -0.185 16.417) 16.418 2.443 ( -0.000 3.602 -10.272) 10.885 2.443 ( -0.000 3.602 10.272) 10.885 2.599 ( 0.000 -0.294 -1.547) 1.575 2.599 ( 0.000 -0.294 1.547) 1.575 3.136 ( 0.000 -1.396 -2.078) 2.504 3.136 ( 0.000 -1.396 2.078) 2.504 4.880 ( 0.000 -0.377 -51.704) 51.706 4.880 ( 0.000 -0.377 51.704) 51.706 6.216 ( 0.000 -0.374 -43.586) 43.588 6.216 ( 0.000 -0.374 43.586) 43.588 6.613 ( -0.000 0.102 -39.674) 39.675 6.613 ( -0.000 0.102 39.674) 39.675 15.915 ( -0.000 2.542 -30.664) 30.770 15.915 ( -0.000 2.542 30.664) 30.770 16.795 ( 0.000 -1.871 -2.435) 3.071 16.795 ( 0.000 -1.871 2.435) 3.071 17.241 ( 0.000 -1.920 -4.063) 4.494 17.241 ( 0.000 -1.920 4.063) 4.494 19.108 ( 0.000 -4.682 -17.531) 18.145 19.108 ( 0.000 -4.682 17.531) 18.145 ======================= Grid point 548 (161/180) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 6.259 -0.000 -5.382) 8.255 1.295 ( 6.259 -0.000 5.382) 8.255 1.938 ( -3.616 0.000 -3.995) 5.388 1.938 ( -3.616 0.000 3.995) 5.388 2.159 ( 3.813 -0.000 -23.631) 23.937 2.159 ( 3.813 -0.000 23.631) 23.937 2.925 ( -0.378 0.000 -3.253) 3.275 2.925 ( -0.378 0.000 3.253) 3.275 3.069 ( 0.452 -0.000 -3.345) 3.376 3.069 ( 0.452 -0.000 3.345) 3.376 4.830 ( -0.665 0.000 -52.109) 52.113 4.830 ( -0.665 0.000 52.109) 52.113 6.386 ( 2.088 -0.000 -39.923) 39.978 6.386 ( 2.088 -0.000 39.923) 39.978 6.846 ( 3.221 -0.000 -40.842) 40.969 6.846 ( 3.221 -0.000 40.842) 40.969 15.928 ( 1.025 -0.000 -30.769) 30.786 15.928 ( 1.025 -0.000 30.769) 30.786 16.714 ( -2.815 0.000 -3.125) 4.206 16.714 ( -2.815 0.000 3.125) 4.206 17.047 ( -3.063 0.000 -5.212) 6.046 17.047 ( -3.063 0.000 5.213) 6.046 18.834 ( -3.868 0.000 -8.517) 9.354 18.834 ( -3.868 0.000 8.517) 9.354 ======================= Grid point 550 (162/180) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 4.956 -0.488 -3.739) 6.228 1.407 ( 4.956 -0.488 3.739) 6.228 1.863 ( -3.431 0.590 -2.612) 4.353 1.863 ( -3.431 0.590 2.612) 4.353 2.245 ( 4.275 -0.680 -22.501) 22.913 2.245 ( 4.275 -0.680 22.501) 22.913 2.890 ( -2.589 0.216 -2.442) 3.565 2.890 ( -2.589 0.216 2.442) 3.565 3.086 ( 0.838 0.041 -4.453) 4.531 3.086 ( 0.838 0.041 4.453) 4.531 4.821 ( -0.233 -0.006 -52.065) 52.066 4.821 ( -0.233 -0.006 52.066) 52.066 6.414 ( 0.795 -0.003 -39.089) 39.097 6.414 ( 0.795 -0.003 39.089) 39.097 6.887 ( 0.999 0.041 -40.678) 40.690 6.887 ( 0.999 0.041 40.678) 40.690 15.956 ( 1.717 -0.237 -31.273) 31.321 15.956 ( 1.717 -0.237 31.273) 31.321 16.659 ( -2.593 0.223 -6.059) 6.595 16.659 ( -2.593 0.223 6.059) 6.595 17.000 ( -1.875 0.123 -4.082) 4.494 17.000 ( -1.875 0.123 4.082) 4.494 18.771 ( -2.563 0.260 -7.186) 7.634 18.771 ( -2.563 0.260 7.186) 7.634 ======================= Grid point 552 (163/180) ======================= q-point: ( 0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 0.987 0.471 -4.322) 4.458 1.470 ( 0.987 0.471 4.322) 4.458 1.819 ( -0.430 0.069 -1.240) 1.314 1.819 ( -0.430 0.069 1.240) 1.314 2.313 ( 2.346 0.330 -20.813) 20.948 2.313 ( 2.346 0.330 20.813) 20.948 2.846 ( -1.647 -0.556 -2.832) 3.323 2.846 ( -1.647 -0.556 2.832) 3.323 3.089 ( -0.520 0.141 -4.848) 4.878 3.089 ( -0.520 0.141 4.848) 4.878 4.821 ( 0.169 -0.019 -51.930) 51.930 4.821 ( 0.169 -0.019 51.930) 51.930 6.414 ( -0.782 0.003 -38.827) 38.835 6.414 ( -0.782 0.003 38.827) 38.835 6.882 ( -1.494 -0.037 -40.427) 40.454 6.882 ( -1.494 -0.037 40.427) 40.454 15.995 ( 2.386 0.446 -32.110) 32.201 15.995 ( 2.386 0.446 32.110) 32.201 16.621 ( -1.236 -0.430 -7.805) 7.914 16.621 ( -1.236 -0.430 7.805) 7.914 16.973 ( -1.039 -0.373 -3.191) 3.377 16.973 ( -1.039 -0.373 3.191) 3.377 18.735 ( -1.204 -0.331 -6.511) 6.629 18.735 ( -1.204 -0.331 6.511) 6.629 ======================= Grid point 554 (164/180) ======================= q-point: (-0.55 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -4.164 2.158 -5.839) 7.489 1.427 ( -4.164 2.158 5.839) 7.489 1.846 ( 2.342 -0.859 -5.014) 5.600 1.846 ( 2.342 -0.859 5.014) 5.600 2.327 ( 0.641 2.541 -18.194) 18.382 2.327 ( 0.641 2.541 18.194) 18.382 2.844 ( 0.206 -2.111 -4.636) 5.098 2.844 ( 0.206 -2.111 4.636) 5.098 3.065 ( -1.809 0.242 -4.784) 5.120 3.065 ( -1.809 0.242 4.784) 5.120 4.827 ( 0.438 -0.049 -51.798) 51.800 4.827 ( 0.438 -0.049 51.798) 51.800 6.385 ( -2.291 -0.024 -39.305) 39.372 6.385 ( -2.291 -0.024 39.305) 39.372 6.835 ( -3.368 -0.166 -40.265) 40.406 6.835 ( -3.368 -0.166 40.265) 40.406 16.033 ( 2.421 2.105 -32.703) 32.860 16.033 ( 2.421 2.105 32.703) 32.860 16.622 ( 0.388 -1.870 -7.708) 7.941 16.622 ( 0.388 -1.870 7.708) 7.941 16.967 ( -0.236 -1.590 -2.959) 3.368 16.967 ( -0.236 -1.590 2.959) 3.368 18.733 ( 0.299 -1.553 -6.541) 6.730 18.733 ( 0.299 -1.553 6.541) 6.730 ======================= Grid point 556 (165/180) ======================= q-point: (-0.45 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -6.803 2.969 -7.089) 10.264 1.299 ( -6.803 2.969 7.089) 10.264 1.891 ( 1.248 -0.778 -8.324) 8.453 1.891 ( 1.248 -0.778 8.324) 8.453 2.323 ( 2.116 3.963 -15.076) 15.731 2.323 ( 2.116 3.963 15.076) 15.731 2.863 ( -0.758 -1.842 -6.994) 7.273 2.863 ( -0.758 -1.842 6.994) 7.273 3.030 ( -1.377 -0.644 -3.847) 4.137 3.030 ( -1.377 -0.644 3.847) 4.137 4.838 ( 0.579 -0.163 -51.721) 51.724 4.838 ( 0.579 -0.163 51.721) 51.724 6.331 ( -3.254 -0.166 -40.478) 40.609 6.331 ( -3.254 -0.166 40.478) 40.609 6.764 ( -4.074 -0.189 -40.141) 40.347 6.764 ( -4.074 -0.189 40.141) 40.347 16.050 ( 1.674 4.027 -32.397) 32.690 16.050 ( 1.674 4.027 32.397) 32.690 16.657 ( 1.116 -2.990 -6.597) 7.329 16.657 ( 1.116 -2.990 6.597) 7.329 16.993 ( 1.065 -3.612 -3.183) 4.931 16.993 ( 1.065 -3.612 3.183) 4.931 18.771 ( 1.754 -3.207 -7.523) 8.364 18.771 ( 1.754 -3.207 7.523) 8.364 ======================= Grid point 558 (166/180) ======================= q-point: (-0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -7.225 3.140 -8.518) 11.602 1.139 ( -7.225 3.140 8.518) 11.602 1.899 ( -0.535 -0.009 -11.233) 11.246 1.899 ( -0.535 -0.009 11.233) 11.246 2.361 ( 4.983 3.957 -11.740) 13.353 2.361 ( 4.983 3.957 11.740) 13.353 2.816 ( -4.490 0.641 -7.850) 9.066 2.816 ( -4.490 0.641 7.850) 9.066 3.039 ( 0.716 -2.687 -3.554) 4.513 3.039 ( 0.716 -2.687 3.554) 4.513 4.851 ( 0.586 -0.370 -51.681) 51.686 4.851 ( 0.586 -0.370 51.681) 51.686 6.270 ( -3.210 -0.406 -41.949) 42.074 6.270 ( -3.210 -0.406 41.949) 42.074 6.691 ( -3.535 -0.059 -39.923) 40.080 6.691 ( -3.535 -0.059 39.923) 40.080 16.037 ( 0.779 5.189 -31.694) 32.125 16.037 ( 0.779 5.189 31.694) 32.125 16.699 ( 0.696 -3.182 -5.975) 6.805 16.699 ( 0.696 -3.182 5.975) 6.805 17.060 ( 2.146 -5.385 -3.011) 6.533 17.060 ( 2.146 -5.385 3.011) 6.533 18.845 ( 2.642 -5.137 -9.626) 11.227 18.845 ( 2.642 -5.137 9.626) 11.227 ======================= Grid point 560 (167/180) ======================= q-point: (-0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -4.860 2.966 -10.024) 11.528 0.996 ( -4.860 2.966 10.024) 11.528 1.883 ( -0.737 0.455 -13.438) 13.466 1.883 ( -0.737 0.455 13.438) 13.466 2.444 ( 6.509 3.736 -9.731) 12.288 2.444 ( 6.509 3.736 9.731) 12.288 2.701 ( -6.314 1.578 -6.561) 9.242 2.701 ( -6.314 1.578 6.561) 9.242 3.077 ( 0.734 -3.017 -3.453) 4.644 3.077 ( 0.734 -3.017 3.453) 4.644 4.864 ( 0.398 -0.560 -51.659) 51.663 4.864 ( 0.398 -0.560 51.659) 51.663 6.223 ( -1.992 -0.600 -43.100) 43.150 6.223 ( -1.992 -0.600 43.100) 43.150 6.636 ( -2.035 0.106 -39.662) 39.714 6.636 ( -2.035 0.106 39.662) 39.714 16.006 ( 0.202 5.342 -31.228) 31.683 16.006 ( 0.202 5.342 31.228) 31.683 16.731 ( 0.252 -3.189 -5.302) 6.192 16.731 ( 0.252 -3.189 5.302) 6.192 17.141 ( 1.651 -5.480 -2.665) 6.314 17.141 ( 1.651 -5.480 2.665) 6.314 18.939 ( 2.190 -6.814 -12.507) 14.410 18.939 ( 2.190 -6.814 12.507) 14.410 ======================= Grid point 562 (168/180) ======================= q-point: (-0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.000 2.660 -11.074) 11.389 0.926 ( -0.000 2.660 11.074) 11.389 1.872 ( -0.000 0.313 -14.800) 14.803 1.872 ( -0.000 0.313 14.800) 14.803 2.515 ( -0.000 5.663 -13.383) 14.531 2.515 ( -0.000 5.663 13.383) 14.531 2.593 ( 0.000 -0.508 -2.358) 2.412 2.593 ( 0.000 -0.508 2.358) 2.412 3.106 ( 0.000 -2.621 -3.102) 4.061 3.106 ( 0.000 -2.621 3.102) 4.061 4.873 ( 0.000 -0.600 -51.671) 51.674 4.873 ( 0.000 -0.600 51.671) 51.674 6.208 ( 0.000 -0.622 -43.525) 43.529 6.208 ( 0.000 -0.622 43.525) 43.529 6.615 ( -0.000 0.165 -39.570) 39.570 6.615 ( -0.000 0.165 39.570) 39.570 15.970 ( -0.000 4.709 -30.986) 31.342 15.970 ( -0.000 4.709 30.986) 31.342 16.757 ( 0.000 -3.038 -4.336) 5.294 16.757 ( 0.000 -3.038 4.336) 5.294 17.194 ( 0.000 -4.363 -2.947) 5.265 17.194 ( 0.000 -4.363 2.947) 5.265 19.016 ( 0.000 -7.214 -14.872) 16.529 19.016 ( 0.000 -7.214 14.872) 16.529 ======================= Grid point 572 (169/180) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 1.590 -0.000 -2.987) 3.384 1.473 ( 1.590 -0.000 2.987) 3.384 1.820 ( -0.849 0.000 -0.488) 0.979 1.820 ( -0.849 0.000 0.488) 0.979 2.315 ( 3.023 -0.000 -21.136) 21.351 2.315 ( 3.023 -0.000 21.136) 21.351 2.842 ( -2.140 0.000 -3.213) 3.860 2.842 ( -2.140 0.000 3.213) 3.860 3.091 ( -0.476 0.000 -4.934) 4.957 3.091 ( -0.476 0.000 4.934) 4.957 4.821 ( 0.166 -0.000 -51.884) 51.885 4.821 ( 0.166 -0.000 51.884) 51.885 6.414 ( -0.781 0.000 -38.802) 38.809 6.414 ( -0.781 0.000 38.802) 38.810 6.882 ( -1.538 0.000 -40.384) 40.413 6.882 ( -1.538 0.000 40.384) 40.413 15.998 ( 2.798 -0.000 -32.196) 32.318 15.998 ( 2.798 -0.000 32.196) 32.318 16.618 ( -1.626 0.000 -7.905) 8.070 16.618 ( -1.626 0.000 7.905) 8.070 16.970 ( -1.309 0.000 -3.100) 3.365 16.970 ( -1.309 0.000 3.100) 3.365 18.733 ( -1.521 0.000 -6.475) 6.651 18.733 ( -1.521 0.000 6.475) 6.651 ======================= Grid point 574 (170/180) ======================= q-point: (-0.64 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -3.755 0.790 -4.270) 5.741 1.449 ( -3.755 0.790 4.270) 5.741 1.838 ( 2.246 -0.270 -4.331) 4.886 1.838 ( 2.246 -0.270 4.331) 4.886 2.354 ( 1.580 0.979 -18.227) 18.322 2.354 ( 1.580 0.979 18.227) 18.322 2.820 ( -0.374 -0.903 -5.695) 5.778 2.820 ( -0.374 -0.903 5.695) 5.778 3.068 ( -1.834 0.118 -5.064) 5.387 3.068 ( -1.834 0.118 5.064) 5.388 4.827 ( 0.413 -0.018 -51.663) 51.665 4.827 ( 0.413 -0.018 51.663) 51.665 6.384 ( -2.330 -0.009 -39.184) 39.253 6.384 ( -2.330 -0.009 39.184) 39.253 6.833 ( -3.396 -0.058 -40.126) 40.270 6.833 ( -3.396 -0.058 40.126) 40.270 16.056 ( 3.371 0.846 -33.426) 33.606 16.056 ( 3.371 0.846 33.426) 33.606 16.601 ( -0.338 -0.761 -8.645) 8.685 16.601 ( -0.338 -0.761 8.645) 8.685 16.950 ( -0.980 -0.617 -2.485) 2.741 16.950 ( -0.980 -0.617 2.485) 2.741 18.717 ( -0.253 -0.551 -6.259) 6.289 18.717 ( -0.253 -0.551 6.259) 6.289 ======================= Grid point 576 (171/180) ======================= q-point: (-0.55 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -6.827 1.713 -5.631) 9.014 1.335 ( -6.827 1.713 5.631) 9.014 1.884 ( 1.800 -0.313 -7.473) 7.693 1.884 ( 1.800 -0.313 7.473) 7.693 2.373 ( 2.253 2.559 -14.553) 14.947 2.373 ( 2.253 2.559 14.553) 14.947 2.834 ( 0.206 -1.752 -9.189) 9.357 2.834 ( 0.206 -1.752 9.189) 9.357 3.025 ( -2.335 -0.101 -4.247) 4.848 3.025 ( -2.335 -0.101 4.247) 4.848 4.836 ( 0.497 -0.086 -51.503) 51.505 4.836 ( 0.497 -0.086 51.503) 51.505 6.329 ( -3.376 -0.100 -40.280) 40.421 6.329 ( -3.376 -0.100 40.280) 40.421 6.761 ( -4.014 -0.104 -39.944) 40.146 6.761 ( -4.014 -0.104 39.944) 40.146 16.103 ( 2.849 2.883 -33.903) 34.145 16.103 ( 2.849 2.883 33.903) 34.145 16.617 ( 0.686 -2.206 -8.423) 8.734 16.617 ( 0.686 -2.206 8.423) 8.734 16.947 ( -0.353 -2.362 -2.379) 3.371 16.947 ( -0.353 -2.362 2.379) 3.371 18.733 ( 1.016 -1.742 -6.778) 7.071 18.733 ( 1.016 -1.742 6.778) 7.071 ======================= Grid point 578 (172/180) ======================= q-point: (-0.45 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -7.392 2.296 -7.119) 10.516 1.180 ( -7.392 2.296 7.119) 10.516 1.902 ( 0.204 0.302 -9.941) 9.947 1.902 ( 0.204 0.302 9.941) 9.947 2.414 ( 4.398 3.039 -11.314) 12.514 2.414 ( 4.398 3.039 11.314) 12.514 2.822 ( -2.717 0.181 -11.558) 11.874 2.822 ( -2.717 0.181 11.558) 11.874 3.002 ( -0.496 -2.108 -2.553) 3.347 3.002 ( -0.496 -2.108 2.553) 3.347 4.846 ( 0.460 -0.247 -51.438) 51.441 4.846 ( 0.460 -0.247 51.438) 51.441 6.265 ( -3.371 -0.311 -41.776) 41.913 6.265 ( -3.371 -0.311 41.776) 41.913 6.690 ( -3.408 -0.037 -39.750) 39.896 6.690 ( -3.408 -0.037 39.750) 39.896 16.116 ( 1.628 5.048 -33.045) 33.468 16.116 ( 1.628 5.048 33.045) 33.468 16.652 ( 0.736 -2.956 -8.083) 8.638 16.652 ( 0.736 -2.956 8.083) 8.638 16.978 ( 0.736 -5.140 -2.384) 5.714 16.978 ( 0.736 -5.140 2.384) 5.714 18.780 ( 1.768 -3.421 -8.121) 8.988 18.780 ( 1.768 -3.421 8.121) 8.988 ======================= Grid point 580 (173/180) ======================= q-point: (-0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -4.997 2.632 -8.646) 10.327 1.039 ( -4.997 2.632 8.646) 10.327 1.894 ( -0.350 0.936 -11.737) 11.779 1.894 ( -0.350 0.936 11.737) 11.779 2.492 ( 5.792 2.513 -8.617) 10.683 2.492 ( 5.792 2.513 8.617) 10.683 2.732 ( -5.279 2.492 -11.291) 12.710 2.732 ( -5.279 2.492 11.291) 12.710 3.028 ( 0.474 -3.486 -3.165) 4.732 3.028 ( 0.474 -3.486 3.165) 4.732 4.856 ( 0.303 -0.459 -51.452) 51.455 4.856 ( 0.303 -0.459 51.452) 51.455 6.214 ( -2.101 -0.547 -43.017) 43.072 6.214 ( -2.101 -0.547 43.017) 43.072 6.638 ( -1.938 0.095 -39.544) 39.592 6.638 ( -1.938 0.095 39.544) 39.592 16.094 ( 0.584 6.168 -32.012) 32.606 16.094 ( 0.584 6.168 32.012) 32.606 16.684 ( 0.250 -3.039 -7.604) 8.192 16.684 ( 0.250 -3.039 7.604) 8.192 17.045 ( 1.078 -7.038 -1.918) 7.374 17.045 ( 1.078 -7.038 1.918) 7.374 18.845 ( 1.498 -5.343 -10.054) 11.484 18.845 ( 1.498 -5.343 10.054) 11.484 ======================= Grid point 582 (174/180) ======================= q-point: (-0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -0.000 2.821 -9.741) 10.141 0.969 ( -0.000 2.821 9.741) 10.141 1.882 ( -0.000 1.004 -12.921) 12.960 1.882 ( -0.000 1.004 12.921) 12.960 2.585 ( 0.000 -0.573 -3.127) 3.179 2.585 ( 0.000 -0.573 3.127) 3.179 2.604 ( -0.000 6.061 -16.104) 17.207 2.604 ( -0.000 6.061 16.104) 17.207 3.060 ( 0.000 -3.488 -3.483) 4.929 3.060 ( 0.000 -3.488 3.483) 4.929 4.864 ( 0.000 -0.594 -51.527) 51.530 4.864 ( 0.000 -0.594 51.527) 51.530 6.198 ( 0.000 -0.669 -43.478) 43.483 6.198 ( 0.000 -0.669 43.478) 43.483 6.618 ( -0.000 0.169 -39.466) 39.467 6.618 ( -0.000 0.169 39.466) 39.467 16.052 ( -0.000 6.160 -31.477) 32.074 16.052 ( -0.000 6.160 31.477) 32.074 16.709 ( 0.000 -3.209 -6.578) 7.319 16.709 ( 0.000 -3.209 6.578) 7.319 17.110 ( 0.000 -6.857 -1.876) 7.109 17.110 ( 0.000 -6.857 1.876) 7.109 18.907 ( 0.000 -6.780 -11.856) 13.657 18.907 ( 0.000 -6.780 11.856) 13.657 ======================= Grid point 596 (175/180) ======================= q-point: (-0.64 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -6.841 0.000 -4.802) 8.358 1.348 ( -6.841 0.000 4.802) 8.358 1.881 ( 2.006 -0.000 -7.169) 7.444 1.881 ( 2.006 -0.000 7.169) 7.444 2.393 ( 2.324 -0.000 -14.382) 14.569 2.393 ( 2.324 -0.000 14.382) 14.569 2.819 ( 0.467 -0.000 -10.206) 10.217 2.819 ( 0.467 -0.000 10.206) 10.217 3.024 ( -2.613 0.000 -4.530) 5.230 3.024 ( -2.613 0.000 4.530) 5.230 4.835 ( 0.469 -0.000 -51.406) 51.408 4.835 ( 0.469 -0.000 51.406) 51.408 6.329 ( -3.421 0.000 -40.205) 40.350 6.329 ( -3.421 0.000 40.205) 40.350 6.761 ( -3.992 0.000 -39.868) 40.068 6.761 ( -3.992 0.000 39.868) 40.068 16.127 ( 3.441 -0.000 -34.856) 35.026 16.127 ( 3.441 -0.000 34.856) 35.026 16.599 ( 0.412 -0.000 -9.423) 9.432 16.599 ( 0.412 -0.000 9.423) 9.432 16.928 ( -0.953 0.000 -1.967) 2.186 16.928 ( -0.953 0.000 1.967) 2.186 18.720 ( 0.773 -0.000 -6.528) 6.574 18.720 ( 0.773 -0.000 6.528) 6.574 ======================= Grid point 600 (176/180) ======================= q-point: (-0.55 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -7.481 0.837 -5.960) 9.601 1.204 ( -7.481 0.837 5.960) 9.601 1.906 ( 0.658 0.163 -9.273) 9.297 1.906 ( 0.658 0.163 9.273) 9.297 2.447 ( 3.854 1.205 -10.898) 11.622 2.447 ( 3.854 1.205 10.898) 11.622 2.822 ( -0.879 -0.107 -15.210) 15.236 2.822 ( -0.879 -0.107 15.210) 15.236 2.980 ( -1.829 -0.745 -2.341) 3.063 2.980 ( -1.829 -0.745 2.341) 3.063 4.844 ( 0.392 -0.084 -51.244) 51.246 4.844 ( 0.392 -0.084 51.244) 51.246 6.261 ( -3.466 -0.116 -41.674) 41.818 6.261 ( -3.466 -0.116 41.674) 41.818 6.689 ( -3.337 -0.012 -39.647) 39.787 6.689 ( -3.337 -0.012 39.647) 39.787 16.176 ( 2.426 2.368 -35.068) 35.231 16.176 ( 2.426 2.368 35.068) 35.231 16.617 ( 0.791 -1.449 -10.143) 10.277 16.617 ( 0.791 -1.449 10.143) 10.277 16.920 ( -0.531 -2.163 -1.820) 2.876 16.920 ( -0.531 -2.163 1.820) 2.876 18.745 ( 1.360 -1.162 -7.375) 7.589 18.745 ( 1.360 -1.162 7.375) 7.589 ======================= Grid point 602 (177/180) ======================= q-point: (-0.45 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -5.073 1.529 -7.366) 9.073 1.071 ( -5.073 1.529 7.366) 9.073 1.907 ( -0.020 0.747 -10.639) 10.665 1.907 ( -0.020 0.747 10.639) 10.665 2.519 ( 4.440 1.144 -7.552) 8.835 2.519 ( 4.440 1.144 7.552) 8.835 2.770 ( -3.420 2.381 -17.023) 17.525 2.770 ( -3.420 2.381 17.023) 17.525 2.978 ( -0.041 -2.854 -1.101) 3.059 2.978 ( -0.041 -2.854 1.101) 3.059 4.851 ( 0.236 -0.245 -51.206) 51.207 4.851 ( 0.236 -0.245 51.206) 51.207 6.207 ( -2.180 -0.323 -42.968) 43.024 6.207 ( -2.180 -0.323 42.968) 43.024 6.639 ( -1.870 0.056 -39.469) 39.513 6.639 ( -1.870 0.056 39.469) 39.513 16.181 ( 1.039 4.924 -33.791) 34.164 16.181 ( 1.039 4.924 33.791) 34.164 16.644 ( 0.445 -2.194 -10.247) 10.489 16.644 ( 0.445 -2.194 10.247) 10.489 16.946 ( 0.160 -5.465 -1.725) 5.733 16.946 ( 0.160 -5.465 1.725) 5.733 18.784 ( 1.101 -2.737 -8.555) 9.049 18.784 ( 1.101 -2.737 8.555) 9.049 ======================= Grid point 604 (178/180) ======================= q-point: (-0.36 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -0.000 2.111 -8.364) 8.626 1.006 ( -0.000 2.111 8.364) 8.626 1.899 ( -0.000 1.145 -11.452) 11.509 1.899 ( -0.000 1.145 11.452) 11.509 2.577 ( 0.000 -0.452 -3.703) 3.730 2.577 ( 0.000 -0.452 3.703) 3.730 2.690 ( -0.000 5.189 -19.031) 19.726 2.690 ( -0.000 5.189 19.031) 19.726 3.005 ( 0.000 -3.663 -2.612) 4.499 3.005 ( 0.000 -3.663 2.612) 4.499 4.856 ( 0.000 -0.405 -51.283) 51.284 4.856 ( 0.000 -0.405 51.283) 51.284 6.189 ( 0.000 -0.505 -43.464) 43.467 6.189 ( 0.000 -0.505 43.464) 43.467 6.620 ( -0.000 0.123 -39.401) 39.401 6.620 ( -0.000 0.123 39.401) 39.401 16.147 ( -0.000 6.223 -32.593) 33.182 16.147 ( -0.000 6.222 32.593) 33.182 16.665 ( 0.000 -2.571 -9.218) 9.570 16.665 ( 0.000 -2.571 9.218) 9.570 16.999 ( 0.000 -7.397 -1.480) 7.544 16.999 ( 0.000 -7.397 1.480) 7.544 18.823 ( 0.000 -4.357 -9.617) 10.558 18.823 ( 0.000 -4.357 9.617) 10.558 ======================= Grid point 622 (179/180) ======================= q-point: (-0.55 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -5.096 0.000 -6.813) 8.508 1.083 ( -5.096 0.000 6.813) 8.508 1.913 ( 0.115 -0.000 -10.280) 10.281 1.913 ( 0.115 -0.000 10.280) 10.281 2.527 ( 3.785 -0.000 -7.295) 8.219 2.527 ( 3.785 -0.000 7.295) 8.219 2.791 ( -2.348 0.000 -20.776) 20.908 2.791 ( -2.348 0.000 20.776) 20.908 2.954 ( -0.475 0.000 -1.282) 1.368 2.954 ( -0.475 0.000 1.283) 1.368 4.849 ( 0.212 -0.000 -51.094) 51.094 4.849 ( 0.212 -0.000 51.094) 51.094 6.205 ( -2.209 0.000 -42.952) 43.009 6.205 ( -2.209 0.000 42.952) 43.009 6.639 ( -1.846 0.000 -39.443) 39.486 6.639 ( -1.846 0.000 39.443) 39.486 16.222 ( 1.301 -0.000 -35.423) 35.447 16.222 ( 1.301 -0.000 35.423) 35.447 16.625 ( 0.600 -0.000 -11.959) 11.974 16.625 ( 0.600 -0.000 11.959) 11.974 16.901 ( -0.386 0.000 -1.548) 1.595 16.901 ( -0.386 0.000 1.548) 1.595 18.764 ( 0.984 -0.000 -8.082) 8.142 18.764 ( 0.984 -0.000 8.082) 8.142 ======================= Grid point 626 (180/180) ======================= q-point: (-0.45 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.000 0.779 -7.431) 7.472 1.029 ( -0.000 0.779 7.431) 7.472 1.912 ( -0.000 0.503 -10.704) 10.716 1.912 ( -0.000 0.503 10.704) 10.716 2.572 ( 0.000 -0.172 -4.009) 4.012 2.572 ( 0.000 -0.172 4.009) 4.012 2.751 ( -0.000 2.497 -22.848) 22.984 2.751 ( -0.000 2.497 22.848) 22.984 2.959 ( 0.000 -2.019 -1.054) 2.277 2.959 ( 0.000 -2.019 1.054) 2.277 4.852 ( 0.000 -0.139 -51.082) 51.082 4.852 ( 0.000 -0.139 51.082) 51.082 6.184 ( 0.000 -0.187 -43.467) 43.468 6.184 ( 0.000 -0.187 43.467) 43.468 6.621 ( -0.000 0.044 -39.374) 39.374 6.621 ( -0.000 0.044 39.374) 39.374 16.222 ( -0.000 3.079 -34.725) 34.861 16.222 ( -0.000 3.079 34.725) 34.861 16.636 ( 0.000 -1.168 -12.042) 12.098 16.636 ( 0.000 -1.168 12.042) 12.098 16.911 ( 0.000 -3.483 -1.536) 3.807 16.911 ( 0.000 -3.483 1.536) 3.807 18.779 ( 0.000 -1.437 -8.549) 8.669 18.779 ( 0.000 -1.437 8.549) 8.669 =================== 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 3/23232 10.0 165.079 292.626 154.877 0.000 0.000 -0.000 3/23232 20.0 25.852 59.801 60.982 0.000 0.000 -0.000 3/23232 30.0 10.445 25.118 34.171 0.000 0.000 -0.000 3/23232 40.0 6.218 14.937 26.165 0.000 0.000 -0.000 3/23232 50.0 4.412 10.513 23.478 0.000 0.000 -0.000 3/23232 60.0 3.433 8.113 22.458 0.000 0.000 -0.000 3/23232 70.0 2.822 6.619 21.905 0.000 0.000 -0.000 3/23232 80.0 2.404 5.602 21.412 0.000 0.000 -0.000 3/23232 90.0 2.100 4.864 20.862 0.000 0.000 -0.000 3/23232 100.0 1.867 4.304 20.243 0.000 0.000 -0.000 3/23232 110.0 1.684 3.864 19.576 0.000 0.000 -0.000 3/23232 120.0 1.536 3.509 18.886 0.000 0.000 -0.000 3/23232 130.0 1.413 3.216 18.195 0.000 0.000 -0.000 3/23232 140.0 1.310 2.970 17.517 0.000 0.000 -0.000 3/23232 150.0 1.222 2.760 16.861 0.000 0.000 -0.000 3/23232 160.0 1.146 2.580 16.234 0.000 0.000 -0.000 3/23232 170.0 1.079 2.423 15.636 0.000 0.000 -0.000 3/23232 180.0 1.021 2.284 15.071 0.000 0.000 -0.000 3/23232 190.0 0.969 2.161 14.536 0.000 0.000 -0.000 3/23232 200.0 0.923 2.052 14.030 0.000 0.000 -0.000 3/23232 210.0 0.881 1.953 13.554 0.000 0.000 -0.000 3/23232 220.0 0.843 1.864 13.104 0.000 0.000 -0.000 3/23232 230.0 0.809 1.782 12.679 0.000 0.000 -0.000 3/23232 240.0 0.777 1.708 12.277 0.000 0.000 -0.000 3/23232 250.0 0.748 1.640 11.898 0.000 0.000 -0.000 3/23232 260.0 0.721 1.578 11.539 0.000 0.000 -0.000 3/23232 270.0 0.696 1.520 11.199 0.000 0.000 -0.000 3/23232 280.0 0.673 1.466 10.877 0.000 0.000 -0.000 3/23232 290.0 0.651 1.416 10.571 0.000 0.000 -0.000 3/23232 300.0 0.631 1.369 10.281 0.000 0.000 -0.000 3/23232 310.0 0.612 1.326 10.005 0.000 0.000 -0.000 3/23232 320.0 0.594 1.285 9.742 0.000 0.000 -0.000 3/23232 330.0 0.577 1.246 9.492 0.000 0.000 -0.000 3/23232 340.0 0.562 1.210 9.254 0.000 0.000 -0.000 3/23232 350.0 0.547 1.176 9.027 0.000 0.000 -0.000 3/23232 360.0 0.532 1.144 8.809 0.000 0.000 -0.000 3/23232 370.0 0.519 1.113 8.602 0.000 0.000 -0.000 3/23232 380.0 0.506 1.085 8.403 0.000 0.000 -0.000 3/23232 390.0 0.494 1.057 8.213 0.000 0.000 -0.000 3/23232 400.0 0.482 1.031 8.031 0.000 0.000 -0.000 3/23232 410.0 0.471 1.006 7.857 0.000 0.000 -0.000 3/23232 420.0 0.460 0.983 7.689 0.000 0.000 -0.000 3/23232 430.0 0.450 0.960 7.528 0.000 0.000 -0.000 3/23232 440.0 0.441 0.939 7.374 0.000 0.000 -0.000 3/23232 450.0 0.431 0.918 7.225 0.000 0.000 -0.000 3/23232 460.0 0.422 0.898 7.082 0.000 0.000 -0.000 3/23232 470.0 0.414 0.880 6.945 0.000 0.000 -0.000 3/23232 480.0 0.406 0.861 6.812 0.000 0.000 -0.000 3/23232 490.0 0.398 0.844 6.684 0.000 0.000 -0.000 3/23232 500.0 0.390 0.827 6.561 0.000 0.000 -0.000 3/23232 510.0 0.383 0.811 6.442 0.000 0.000 -0.000 3/23232 520.0 0.376 0.796 6.327 0.000 0.000 -0.000 3/23232 530.0 0.369 0.781 6.216 0.000 0.000 -0.000 3/23232 540.0 0.362 0.767 6.109 0.000 0.000 -0.000 3/23232 550.0 0.356 0.753 6.005 0.000 0.000 -0.000 3/23232 560.0 0.350 0.740 5.905 0.000 0.000 -0.000 3/23232 570.0 0.344 0.727 5.808 0.000 0.000 -0.000 3/23232 580.0 0.338 0.715 5.714 0.000 0.000 -0.000 3/23232 590.0 0.333 0.703 5.623 0.000 0.000 -0.000 3/23232 600.0 0.327 0.691 5.534 0.000 0.000 -0.000 3/23232 610.0 0.322 0.680 5.448 0.000 0.000 -0.000 3/23232 620.0 0.317 0.669 5.365 0.000 0.000 -0.000 3/23232 630.0 0.312 0.658 5.285 0.000 0.000 -0.000 3/23232 640.0 0.308 0.648 5.206 0.000 0.000 -0.000 3/23232 650.0 0.303 0.638 5.130 0.000 0.000 -0.000 3/23232 660.0 0.299 0.629 5.056 0.000 0.000 -0.000 3/23232 670.0 0.294 0.619 4.984 0.000 0.000 -0.000 3/23232 680.0 0.290 0.610 4.914 0.000 0.000 -0.000 3/23232 690.0 0.286 0.602 4.846 0.000 0.000 -0.000 3/23232 700.0 0.282 0.593 4.780 0.000 0.000 -0.000 3/23232 710.0 0.278 0.585 4.715 0.000 0.000 -0.000 3/23232 720.0 0.274 0.577 4.653 0.000 0.000 -0.000 3/23232 730.0 0.271 0.569 4.591 0.000 0.000 -0.000 3/23232 740.0 0.267 0.561 4.532 0.000 0.000 -0.000 3/23232 750.0 0.264 0.554 4.474 0.000 0.000 -0.000 3/23232 760.0 0.260 0.547 4.417 0.000 0.000 -0.000 3/23232 770.0 0.257 0.540 4.362 0.000 0.000 -0.000 3/23232 780.0 0.254 0.533 4.308 0.000 0.000 -0.000 3/23232 790.0 0.251 0.526 4.255 0.000 0.000 -0.000 3/23232 800.0 0.248 0.519 4.204 0.000 0.000 -0.000 3/23232 810.0 0.245 0.513 4.154 0.000 0.000 -0.000 3/23232 820.0 0.242 0.507 4.105 0.000 0.000 -0.000 3/23232 830.0 0.239 0.501 4.057 0.000 0.000 -0.000 3/23232 840.0 0.236 0.495 4.010 0.000 0.000 -0.000 3/23232 850.0 0.233 0.489 3.964 0.000 0.000 -0.000 3/23232 860.0 0.231 0.483 3.919 0.000 0.000 -0.000 3/23232 870.0 0.228 0.478 3.876 0.000 0.000 -0.000 3/23232 880.0 0.226 0.473 3.833 0.000 0.000 -0.000 3/23232 890.0 0.223 0.467 3.791 0.000 0.000 -0.000 3/23232 900.0 0.221 0.462 3.750 0.000 0.000 -0.000 3/23232 910.0 0.218 0.457 3.710 0.000 0.000 -0.000 3/23232 920.0 0.216 0.452 3.671 0.000 0.000 -0.000 3/23232 930.0 0.214 0.447 3.632 0.000 0.000 -0.000 3/23232 940.0 0.211 0.443 3.595 0.000 0.000 -0.000 3/23232 950.0 0.209 0.438 3.558 0.000 0.000 -0.000 3/23232 960.0 0.207 0.433 3.521 0.000 0.000 -0.000 3/23232 970.0 0.205 0.429 3.486 0.000 0.000 -0.000 3/23232 980.0 0.203 0.425 3.451 0.000 0.000 -0.000 3/23232 990.0 0.201 0.420 3.417 0.000 0.000 -0.000 3/23232 1000.0 0.199 0.416 3.384 0.000 0.000 -0.000 3/23232 Thermal conductivity related properties were written into "kappa-m11118.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:24:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|