element(s): ['F'] AFLOW prototype label: A_mC8_12_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8094', '0.58699694', '1.3990085', '120.0917', '0.04532285', '0.099407641', '0.092585838', '0.59973549'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0.04532285 0. 0.09940764] [0.09258584 0. 0.59973549]] spacegroup = 12 cell = [[5.8094, 0, 0], [0, 3.4101, 0], [-4.0749597328677, 0, 7.032022037473]] ========================================= Step Time Energy fmax BFGS: 0 09:38:27 37.151702 21.078736 BFGS: 1 09:38:27 29.013405 16.384372 BFGS: 2 09:38:27 24.359257 14.081758 BFGS: 3 09:38:27 21.339801 13.166599 BFGS: 4 09:38:27 19.086483 12.425029 BFGS: 5 09:38:27 17.274767 11.789126 BFGS: 6 09:38:28 15.749097 11.223977 BFGS: 7 09:38:28 14.423951 10.715168 BFGS: 8 09:38:28 13.248928 10.240702 BFGS: 9 09:38:28 12.188492 9.795649 BFGS: 10 09:38:28 11.219158 9.378839 BFGS: 11 09:38:28 10.325198 8.986509 BFGS: 12 09:38:28 9.493755 8.603539 BFGS: 13 09:38:28 8.713923 8.248423 BFGS: 14 09:38:28 7.981628 7.899710 BFGS: 15 09:38:28 7.291777 7.556861 BFGS: 16 09:38:28 6.638881 7.226267 BFGS: 17 09:38:28 6.019346 6.907017 BFGS: 18 09:38:29 5.429919 6.598204 BFGS: 19 09:38:29 4.869007 6.299530 BFGS: 20 09:38:29 4.334641 6.010617 BFGS: 21 09:38:29 3.824934 5.734144 BFGS: 22 09:38:29 3.338218 5.474100 BFGS: 23 09:38:29 2.873364 5.210290 BFGS: 24 09:38:29 2.429474 4.956605 BFGS: 25 09:38:29 2.005445 4.712347 BFGS: 26 09:38:29 1.600231 4.477467 BFGS: 27 09:38:29 1.212825 4.252543 BFGS: 28 09:38:29 0.842259 4.036200 BFGS: 29 09:38:29 0.487620 3.829075 BFGS: 30 09:38:29 0.148001 3.630969 BFGS: 31 09:38:30 -0.177477 3.441704 BFGS: 32 09:38:30 -0.489656 3.261061 BFGS: 33 09:38:30 -0.789330 3.088774 BFGS: 34 09:38:30 -1.077241 2.924540 BFGS: 35 09:38:30 -1.354067 2.768018 BFGS: 36 09:38:30 -1.620415 2.618843 BFGS: 37 09:38:30 -1.876982 2.478048 BFGS: 38 09:38:30 -2.124761 2.343561 BFGS: 39 09:38:30 -2.363311 2.213804 BFGS: 40 09:38:30 -2.592971 2.091951 BFGS: 41 09:38:30 -2.814132 1.973313 BFGS: 42 09:38:30 -3.026570 1.859933 BFGS: 43 09:38:30 -3.230383 1.760547 BFGS: 44 09:38:31 -3.425630 1.655124 BFGS: 45 09:38:31 -3.612135 1.555356 BFGS: 46 09:38:31 -3.789781 1.460232 BFGS: 47 09:38:31 -3.958467 1.369683 BFGS: 48 09:38:31 -4.118085 1.283678 BFGS: 49 09:38:31 -4.268551 1.201661 BFGS: 50 09:38:31 -4.409879 1.124721 BFGS: 51 09:38:31 -4.541978 1.052354 BFGS: 52 09:38:31 -4.665318 0.987221 BFGS: 53 09:38:31 -4.779971 0.923848 BFGS: 54 09:38:31 -4.885526 0.864744 BFGS: 55 09:38:31 -4.982191 0.810552 BFGS: 56 09:38:31 -5.070357 0.761165 BFGS: 57 09:38:31 -5.150476 0.716454 BFGS: 58 09:38:32 -5.223053 0.676256 BFGS: 59 09:38:32 -5.289372 0.648273 BFGS: 60 09:38:32 -5.349424 0.615930 BFGS: 61 09:38:32 -5.403631 0.585744 BFGS: 62 09:38:32 -5.452351 0.559624 BFGS: 63 09:38:32 -5.496272 0.537157 BFGS: 64 09:38:32 -5.536039 0.517936 BFGS: 65 09:38:32 -5.572245 0.501565 BFGS: 66 09:38:32 -5.605423 0.487662 BFGS: 67 09:38:32 -5.636042 0.475861 BFGS: 68 09:38:33 -5.664501 0.465813 BFGS: 69 09:38:33 -5.691131 0.457186 BFGS: 70 09:38:33 -5.716198 0.449670 BFGS: 71 09:38:33 -5.739905 0.442972 BFGS: 72 09:38:33 -5.762402 0.436825 BFGS: 73 09:38:33 -5.783789 0.430986 BFGS: 74 09:38:33 -5.804130 0.425242 BFGS: 75 09:38:34 -5.823454 0.419413 BFGS: 76 09:38:34 -5.841769 0.413350 BFGS: 77 09:38:34 -5.859068 0.406936 BFGS: 78 09:38:34 -5.875333 0.400088 BFGS: 79 09:38:34 -5.890545 0.392752 BFGS: 80 09:38:34 -5.904691 0.384897 BFGS: 81 09:38:34 -5.917765 0.376516 BFGS: 82 09:38:34 -5.929780 0.367617 BFGS: 83 09:38:34 -5.940772 0.358222 BFGS: 84 09:38:34 -5.950805 0.348360 BFGS: 85 09:38:34 -5.960362 0.346125 BFGS: 86 09:38:34 -5.969024 0.333533 BFGS: 87 09:38:34 -5.977065 0.320974 BFGS: 88 09:38:34 -5.984807 0.310857 BFGS: 89 09:38:35 -5.992621 0.320461 BFGS: 90 09:38:35 -6.000899 0.328188 BFGS: 91 09:38:35 -6.010023 0.333775 BFGS: 92 09:38:35 -6.020327 0.340227 BFGS: 93 09:38:35 -6.032281 0.344876 BFGS: 94 09:38:35 -6.045156 0.350480 BFGS: 95 09:38:35 -6.059884 0.351504 BFGS: 96 09:38:35 -6.076500 0.347755 BFGS: 97 09:38:35 -6.094928 0.339164 BFGS: 98 09:38:35 -6.114953 0.325836 BFGS: 99 09:38:35 -6.136199 0.308137 BFGS: 100 09:38:35 -6.158117 0.286795 BFGS: 101 09:38:36 -6.180012 0.262986 BFGS: 102 09:38:36 -6.201128 0.238351 BFGS: 103 09:38:36 -6.219670 0.234344 BFGS: 104 09:38:36 -6.235612 0.250101 BFGS: 105 09:38:36 -6.249875 0.263084 BFGS: 106 09:38:36 -6.263294 0.273383 BFGS: 107 09:38:36 -6.276559 0.287305 BFGS: 108 09:38:36 -6.290178 0.303119 BFGS: 109 09:38:36 -6.304477 0.315014 BFGS: 110 09:38:36 -6.318615 0.321813 BFGS: 111 09:38:36 -6.332367 0.323411 BFGS: 112 09:38:36 -6.345840 0.319990 BFGS: 113 09:38:36 -6.359111 0.311703 BFGS: 114 09:38:36 -6.372226 0.298705 BFGS: 115 09:38:37 -6.385193 0.281203 BFGS: 116 09:38:37 -6.398222 0.263859 BFGS: 117 09:38:37 -6.409839 0.253108 BFGS: 118 09:38:37 -6.421520 0.261406 BFGS: 119 09:38:37 -6.432994 0.264939 BFGS: 120 09:38:37 -6.443986 0.263786 BFGS: 121 09:38:37 -6.454260 0.261720 BFGS: 122 09:38:37 -6.463982 0.251960 BFGS: 123 09:38:37 -6.472634 0.238768 BFGS: 124 09:38:37 -6.480204 0.222862 BFGS: 125 09:38:37 -6.486774 0.204664 BFGS: 126 09:38:37 -6.492489 0.184461 BFGS: 127 09:38:37 -6.497540 0.162383 BFGS: 128 09:38:37 -6.502157 0.144098 BFGS: 129 09:38:38 -6.506623 0.134981 BFGS: 130 09:38:38 -6.511291 0.125141 BFGS: 131 09:38:38 -6.516656 0.115326 BFGS: 132 09:38:38 -6.523576 0.110414 BFGS: 133 09:38:38 -6.532361 0.091159 BFGS: 134 09:38:38 -6.539578 0.074603 BFGS: 135 09:38:38 -6.545855 0.079621 BFGS: 136 09:38:38 -6.549642 0.071527 BFGS: 137 09:38:38 -6.552145 0.058176 BFGS: 138 09:38:38 -6.553683 0.042287 BFGS: 139 09:38:38 -6.554371 0.036512 BFGS: 140 09:38:38 -6.554622 0.032404 BFGS: 141 09:38:38 -6.554863 0.031828 BFGS: 142 09:38:38 -6.554936 0.034932 BFGS: 143 09:38:39 -6.555053 0.036308 BFGS: 144 09:38:39 -6.555265 0.034896 BFGS: 145 09:38:39 -6.555703 0.033036 BFGS: 146 09:38:39 -6.556331 0.024269 BFGS: 147 09:38:39 -6.556877 0.013718 BFGS: 148 09:38:39 -6.557098 0.020293 BFGS: 149 09:38:39 -6.557158 0.023140 BFGS: 150 09:38:39 -6.557201 0.024598 BFGS: 151 09:38:39 -6.557285 0.026521 BFGS: 152 09:38:39 -6.557460 0.029553 BFGS: 153 09:38:39 -6.557911 0.035788 BFGS: 154 09:38:39 -6.558965 0.047381 BFGS: 155 09:38:39 -6.560372 0.059775 BFGS: 156 09:38:39 -6.561958 0.071117 BFGS: 157 09:38:40 -6.563682 0.080681 BFGS: 158 09:38:40 -6.565585 0.088047 BFGS: 159 09:38:40 -6.567762 0.092772 BFGS: 160 09:38:40 -6.570522 0.092192 BFGS: 161 09:38:40 -6.573479 0.096738 BFGS: 162 09:38:40 -6.577570 0.102529 BFGS: 163 09:38:40 -6.583273 0.104649 BFGS: 164 09:38:40 -6.589113 0.102001 BFGS: 165 09:38:40 -6.594184 0.098375 BFGS: 166 09:38:40 -6.598889 0.093125 BFGS: 167 09:38:40 -6.602417 0.087949 BFGS: 168 09:38:40 -6.605444 0.082936 BFGS: 169 09:38:40 -6.607849 0.078682 BFGS: 170 09:38:41 -6.609700 0.075315 BFGS: 171 09:38:41 -6.610995 0.073068 BFGS: 172 09:38:41 -6.611806 0.071938 BFGS: 173 09:38:41 -6.612261 0.071597 BFGS: 174 09:38:41 -6.612917 0.071058 BFGS: 175 09:38:41 -6.614722 0.069044 BFGS: 176 09:38:41 -6.617637 0.063889 BFGS: 177 09:38:41 -6.621715 0.054252 BFGS: 178 09:38:41 -6.624590 0.042141 BFGS: 179 09:38:41 -6.626327 0.035874 BFGS: 180 09:38:41 -6.627495 0.029943 BFGS: 181 09:38:41 -6.628005 0.026653 BFGS: 182 09:38:41 -6.628104 0.027069 BFGS: 183 09:38:41 -6.628215 0.027627 BFGS: 184 09:38:42 -6.628603 0.028427 BFGS: 185 09:38:42 -6.629338 0.028099 BFGS: 186 09:38:42 -6.630569 0.023053 BFGS: 187 09:38:42 -6.631626 0.012396 BFGS: 188 09:38:42 -6.632025 0.003880 BFGS: 189 09:38:42 -6.632083 0.000597 BFGS: 190 09:38:42 -6.632084 0.000048 BFGS: 191 09:38:42 -6.632085 0.000015 BFGS: 192 09:38:42 -6.632085 0.000003 BFGS: 193 09:38:42 -6.632085 0.000001 BFGS: 194 09:38:42 -6.632085 0.000000 BFGS: 195 09:38:42 -6.632085 0.000000 BFGS: 196 09:38:42 -6.632085 0.000000 Minimization converged after 196 steps. Maximum force component: 9.63914340348417e-10 eV/Angstrom Maximum stress component: 7.028971927442769e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.93648162 0. 0.125 ] [0.06351838 0. 0.875 ] [0.43648162 0.5 0.125 ] [0.56351838 0.5 0.875 ] [0.19055513 0. 0.625 ] [0.80944487 0. 0.375 ] [0.69055513 0.5 0.625 ] [0.30944487 0.5 0.375 ]] cellpar = Cell([[7.066159596130277, -3.279883432305233e-17, 0.5452311837582228], [-9.549361696387604e-18, 3.572334815246721, -1.1608637867414912e-16], [-4.540089859330604, -1.5613054252206065e-16, 12.02764561984588]]) forces = [[ 4.85250573e-10 5.28378154e-27 -4.88968974e-10] [-4.85250573e-10 -5.28378154e-27 4.88968974e-10] [ 4.85250573e-10 5.28378154e-27 -4.88968974e-10] [-4.85250573e-10 -5.28378154e-27 4.88968974e-10] [-4.81077051e-10 -1.20979095e-26 9.63914340e-10] [ 4.81077051e-10 1.20979095e-26 -9.63914340e-10] [-4.81077051e-10 -1.20979095e-26 9.63914340e-10] [ 4.81077051e-10 1.20979095e-26 -9.63914340e-10]] stress = [-3.54520413e-11 -1.08457067e-11 -7.02897193e-11 6.06415071e-29 -2.76601956e-12 -8.60016511e-29] energy per atom = -0.8290105628387799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0