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_001 ==== 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 14:05:58 37.151702 21.078736 BFGS: 1 14:05:59 29.013405 16.384372 BFGS: 2 14:05:59 24.359257 14.081758 BFGS: 3 14:05:59 21.339801 13.166599 BFGS: 4 14:06:00 19.086483 12.425029 BFGS: 5 14:06:00 17.274767 11.789126 BFGS: 6 14:06:01 15.749097 11.223977 BFGS: 7 14:06:02 14.423951 10.715168 BFGS: 8 14:06:02 13.248928 10.240702 BFGS: 9 14:06:02 12.188492 9.795649 BFGS: 10 14:06:02 11.219158 9.378839 BFGS: 11 14:06:03 10.325198 8.986509 BFGS: 12 14:06:03 9.493755 8.603539 BFGS: 13 14:06:03 8.713923 8.248423 BFGS: 14 14:06:03 7.981628 7.899710 BFGS: 15 14:06:03 7.291777 7.556861 BFGS: 16 14:06:03 6.638881 7.226267 BFGS: 17 14:06:03 6.019346 6.907017 BFGS: 18 14:06:03 5.429919 6.598204 BFGS: 19 14:06:03 4.869007 6.299530 BFGS: 20 14:06:03 4.334641 6.010617 BFGS: 21 14:06:03 3.824934 5.734144 BFGS: 22 14:06:03 3.338218 5.474100 BFGS: 23 14:06:03 2.873364 5.210290 BFGS: 24 14:06:04 2.429474 4.956605 BFGS: 25 14:06:04 2.005445 4.712347 BFGS: 26 14:06:04 1.600231 4.477467 BFGS: 27 14:06:05 1.212825 4.252543 BFGS: 28 14:06:05 0.842259 4.036200 BFGS: 29 14:06:05 0.487620 3.829075 BFGS: 30 14:06:05 0.148001 3.630969 BFGS: 31 14:06:05 -0.177477 3.441704 BFGS: 32 14:06:05 -0.489656 3.261061 BFGS: 33 14:06:05 -0.789330 3.088774 BFGS: 34 14:06:05 -1.077241 2.924540 BFGS: 35 14:06:06 -1.354067 2.768018 BFGS: 36 14:06:06 -1.620415 2.618843 BFGS: 37 14:06:06 -1.876982 2.478048 BFGS: 38 14:06:06 -2.124761 2.343561 BFGS: 39 14:06:06 -2.363311 2.213804 BFGS: 40 14:06:06 -2.592971 2.091951 BFGS: 41 14:06:07 -2.814132 1.973313 BFGS: 42 14:06:07 -3.026570 1.859933 BFGS: 43 14:06:07 -3.230383 1.760547 BFGS: 44 14:06:07 -3.425630 1.655124 BFGS: 45 14:06:07 -3.612135 1.555356 BFGS: 46 14:06:08 -3.789781 1.460232 BFGS: 47 14:06:08 -3.958467 1.369683 BFGS: 48 14:06:08 -4.118085 1.283678 BFGS: 49 14:06:08 -4.268551 1.201661 BFGS: 50 14:06:08 -4.409879 1.124721 BFGS: 51 14:06:08 -4.541978 1.052354 BFGS: 52 14:06:09 -4.665318 0.987221 BFGS: 53 14:06:09 -4.779971 0.923848 BFGS: 54 14:06:09 -4.885526 0.864744 BFGS: 55 14:06:09 -4.982191 0.810552 BFGS: 56 14:06:09 -5.070357 0.761165 BFGS: 57 14:06:09 -5.150476 0.716454 BFGS: 58 14:06:09 -5.223053 0.676256 BFGS: 59 14:06:09 -5.289372 0.648273 BFGS: 60 14:06:09 -5.349424 0.615930 BFGS: 61 14:06:09 -5.403631 0.585744 BFGS: 62 14:06:09 -5.452351 0.559624 BFGS: 63 14:06:09 -5.496272 0.537157 BFGS: 64 14:06:10 -5.536039 0.517936 BFGS: 65 14:06:10 -5.572245 0.501565 BFGS: 66 14:06:10 -5.605423 0.487662 BFGS: 67 14:06:10 -5.636042 0.475861 BFGS: 68 14:06:11 -5.664501 0.465813 BFGS: 69 14:06:11 -5.691131 0.457186 BFGS: 70 14:06:11 -5.716198 0.449670 BFGS: 71 14:06:12 -5.739905 0.442972 BFGS: 72 14:06:12 -5.762402 0.436825 BFGS: 73 14:06:12 -5.783789 0.430986 BFGS: 74 14:06:12 -5.804130 0.425242 BFGS: 75 14:06:13 -5.823454 0.419413 BFGS: 76 14:06:13 -5.841769 0.413350 BFGS: 77 14:06:13 -5.859068 0.406936 BFGS: 78 14:06:13 -5.875333 0.400088 BFGS: 79 14:06:14 -5.890545 0.392752 BFGS: 80 14:06:14 -5.904691 0.384897 BFGS: 81 14:06:14 -5.917765 0.376516 BFGS: 82 14:06:14 -5.929780 0.367617 BFGS: 83 14:06:15 -5.940772 0.358222 BFGS: 84 14:06:15 -5.950805 0.348360 BFGS: 85 14:06:15 -5.960362 0.346125 BFGS: 86 14:06:15 -5.969024 0.333533 BFGS: 87 14:06:15 -5.977065 0.320974 BFGS: 88 14:06:15 -5.984807 0.310857 BFGS: 89 14:06:15 -5.992621 0.320461 BFGS: 90 14:06:15 -6.000899 0.328188 BFGS: 91 14:06:16 -6.010023 0.333775 BFGS: 92 14:06:16 -6.020327 0.340227 BFGS: 93 14:06:16 -6.032281 0.344876 BFGS: 94 14:06:16 -6.045156 0.350480 BFGS: 95 14:06:16 -6.059884 0.351504 BFGS: 96 14:06:16 -6.076500 0.347755 BFGS: 97 14:06:16 -6.094928 0.339164 BFGS: 98 14:06:16 -6.114953 0.325836 BFGS: 99 14:06:16 -6.136199 0.308137 BFGS: 100 14:06:16 -6.158117 0.286795 BFGS: 101 14:06:16 -6.180012 0.262986 BFGS: 102 14:06:16 -6.201128 0.238351 BFGS: 103 14:06:17 -6.219670 0.234344 BFGS: 104 14:06:17 -6.235612 0.250101 BFGS: 105 14:06:17 -6.249875 0.263084 BFGS: 106 14:06:17 -6.263294 0.273383 BFGS: 107 14:06:17 -6.276559 0.287305 BFGS: 108 14:06:17 -6.290178 0.303119 BFGS: 109 14:06:17 -6.304477 0.315014 BFGS: 110 14:06:17 -6.318615 0.321813 BFGS: 111 14:06:17 -6.332367 0.323411 BFGS: 112 14:06:17 -6.345840 0.319990 BFGS: 113 14:06:17 -6.359111 0.311703 BFGS: 114 14:06:17 -6.372226 0.298705 BFGS: 115 14:06:18 -6.385193 0.281203 BFGS: 116 14:06:18 -6.398222 0.263859 BFGS: 117 14:06:18 -6.409839 0.253108 BFGS: 118 14:06:18 -6.421520 0.261406 BFGS: 119 14:06:18 -6.432994 0.264939 BFGS: 120 14:06:18 -6.443986 0.263786 BFGS: 121 14:06:18 -6.454260 0.261720 BFGS: 122 14:06:18 -6.463982 0.251960 BFGS: 123 14:06:18 -6.472634 0.238768 BFGS: 124 14:06:18 -6.480204 0.222862 BFGS: 125 14:06:18 -6.486774 0.204664 BFGS: 126 14:06:18 -6.492489 0.184461 BFGS: 127 14:06:19 -6.497540 0.162383 BFGS: 128 14:06:19 -6.502157 0.144098 BFGS: 129 14:06:19 -6.506623 0.134981 BFGS: 130 14:06:19 -6.511291 0.125141 BFGS: 131 14:06:19 -6.516656 0.115326 BFGS: 132 14:06:19 -6.523576 0.110414 BFGS: 133 14:06:19 -6.532361 0.091159 BFGS: 134 14:06:19 -6.539578 0.074603 BFGS: 135 14:06:19 -6.545855 0.079621 BFGS: 136 14:06:19 -6.549642 0.071527 BFGS: 137 14:06:19 -6.552145 0.058176 BFGS: 138 14:06:19 -6.553683 0.042287 BFGS: 139 14:06:19 -6.554371 0.036512 BFGS: 140 14:06:19 -6.554622 0.032404 BFGS: 141 14:06:20 -6.554863 0.031828 BFGS: 142 14:06:20 -6.554936 0.034932 BFGS: 143 14:06:20 -6.555053 0.036308 BFGS: 144 14:06:20 -6.555265 0.034896 BFGS: 145 14:06:20 -6.555703 0.033036 BFGS: 146 14:06:20 -6.556331 0.024269 BFGS: 147 14:06:20 -6.556877 0.013718 BFGS: 148 14:06:20 -6.557098 0.020293 BFGS: 149 14:06:20 -6.557158 0.023140 BFGS: 150 14:06:20 -6.557201 0.024598 BFGS: 151 14:06:20 -6.557285 0.026521 BFGS: 152 14:06:20 -6.557460 0.029553 BFGS: 153 14:06:20 -6.557911 0.035788 BFGS: 154 14:06:20 -6.558965 0.047381 BFGS: 155 14:06:20 -6.560372 0.059775 BFGS: 156 14:06:20 -6.561958 0.071117 BFGS: 157 14:06:21 -6.563682 0.080681 BFGS: 158 14:06:21 -6.565585 0.088047 BFGS: 159 14:06:21 -6.567762 0.092772 BFGS: 160 14:06:21 -6.570522 0.092192 BFGS: 161 14:06:21 -6.573479 0.096738 BFGS: 162 14:06:21 -6.577570 0.102529 BFGS: 163 14:06:21 -6.583273 0.104649 BFGS: 164 14:06:21 -6.589113 0.102001 BFGS: 165 14:06:21 -6.594184 0.098375 BFGS: 166 14:06:21 -6.598889 0.093125 BFGS: 167 14:06:21 -6.602417 0.087949 BFGS: 168 14:06:21 -6.605444 0.082936 BFGS: 169 14:06:21 -6.607849 0.078682 BFGS: 170 14:06:21 -6.609700 0.075315 BFGS: 171 14:06:22 -6.610995 0.073068 BFGS: 172 14:06:22 -6.611806 0.071938 BFGS: 173 14:06:22 -6.612261 0.071597 BFGS: 174 14:06:22 -6.612917 0.071058 BFGS: 175 14:06:22 -6.614722 0.069044 BFGS: 176 14:06:22 -6.617637 0.063889 BFGS: 177 14:06:22 -6.621715 0.054252 BFGS: 178 14:06:22 -6.624590 0.042141 BFGS: 179 14:06:22 -6.626327 0.035874 BFGS: 180 14:06:22 -6.627495 0.029943 BFGS: 181 14:06:22 -6.628005 0.026653 BFGS: 182 14:06:22 -6.628104 0.027069 BFGS: 183 14:06:22 -6.628215 0.027627 BFGS: 184 14:06:22 -6.628603 0.028427 BFGS: 185 14:06:22 -6.629338 0.028099 BFGS: 186 14:06:22 -6.630569 0.023053 BFGS: 187 14:06:23 -6.631626 0.012396 BFGS: 188 14:06:23 -6.632025 0.003880 BFGS: 189 14:06:23 -6.632083 0.000597 BFGS: 190 14:06:23 -6.632084 0.000048 BFGS: 191 14:06:23 -6.632085 0.000015 BFGS: 192 14:06:23 -6.632085 0.000003 BFGS: 193 14:06:23 -6.632085 0.000001 BFGS: 194 14:06:23 -6.632085 0.000000 BFGS: 195 14:06:23 -6.632085 0.000000 BFGS: 196 14:06:23 -6.632085 0.000000 Minimization converged after 196 steps. Maximum force component: 9.63914159771885e-10 eV/Angstrom Maximum stress component: 7.028983236997246e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[9.36481622e-01 1.89771501e-32 1.25000000e-01] [6.35183781e-02 1.51817201e-31 8.75000000e-01] [4.36481622e-01 5.00000000e-01 1.25000000e-01] [5.63518378e-01 5.00000000e-01 8.75000000e-01] [1.90555134e-01 6.90078186e-33 6.25000000e-01] [8.09444866e-01 5.86566458e-32 3.75000000e-01] [6.90555134e-01 5.00000000e-01 6.25000000e-01] [3.09444866e-01 5.00000000e-01 3.75000000e-01]] cellpar = Cell([[7.066159596130101, 2.5822355480438824e-17, 0.5452311837604402], [1.1375741390394325e-17, 3.5723348152467205, 1.4815359507666414e-16], [-4.54008985933438, 2.616724012556917e-16, 12.02764561984445]]) forces = [[ 4.85248845e-10 -1.00606277e-26 -4.88963914e-10] [-4.85248845e-10 1.00606277e-26 4.88963914e-10] [ 4.85248845e-10 -1.00606277e-26 -4.88963914e-10] [-4.85248845e-10 1.00606277e-26 4.88963914e-10] [-4.81077181e-10 2.07457861e-26 9.63914160e-10] [ 4.81077181e-10 -2.07457847e-26 -9.63914160e-10] [-4.81077181e-10 2.07457833e-26 9.63914160e-10] [ 4.81077181e-10 -2.07457847e-26 -9.63914160e-10]] stress = [-3.54521734e-11 -1.08457261e-11 -7.02898324e-11 2.33599527e-27 -2.76603254e-12 1.02450438e-28] energy per atom = -0.82901056283878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0