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 16:23:17 37.151702 21.0787 BFGS: 1 16:23:17 29.013405 16.3844 BFGS: 2 16:23:17 24.359257 14.0818 BFGS: 3 16:23:17 21.339801 13.1666 BFGS: 4 16:23:17 19.086483 12.4250 BFGS: 5 16:23:17 17.274767 11.7891 BFGS: 6 16:23:17 15.749097 11.2240 BFGS: 7 16:23:17 14.423951 10.7152 BFGS: 8 16:23:17 13.248928 10.2407 BFGS: 9 16:23:17 12.188492 9.7956 BFGS: 10 16:23:17 11.219158 9.3788 BFGS: 11 16:23:17 10.325198 8.9865 BFGS: 12 16:23:17 9.493755 8.6035 BFGS: 13 16:23:18 8.713923 8.2484 BFGS: 14 16:23:18 7.981628 7.8997 BFGS: 15 16:23:18 7.291777 7.5569 BFGS: 16 16:23:18 6.638881 7.2263 BFGS: 17 16:23:18 6.019346 6.9070 BFGS: 18 16:23:18 5.429919 6.5982 BFGS: 19 16:23:18 4.869007 6.2995 BFGS: 20 16:23:18 4.334641 6.0106 BFGS: 21 16:23:18 3.824934 5.7341 BFGS: 22 16:23:18 3.338218 5.4741 BFGS: 23 16:23:18 2.873364 5.2103 BFGS: 24 16:23:18 2.429474 4.9566 BFGS: 25 16:23:18 2.005445 4.7123 BFGS: 26 16:23:18 1.600231 4.4775 BFGS: 27 16:23:18 1.212825 4.2525 BFGS: 28 16:23:19 0.842259 4.0362 BFGS: 29 16:23:19 0.487620 3.8291 BFGS: 30 16:23:19 0.148001 3.6310 BFGS: 31 16:23:19 -0.177477 3.4417 BFGS: 32 16:23:19 -0.489656 3.2611 BFGS: 33 16:23:19 -0.789330 3.0888 BFGS: 34 16:23:19 -1.077241 2.9245 BFGS: 35 16:23:19 -1.354067 2.7680 BFGS: 36 16:23:19 -1.620415 2.6188 BFGS: 37 16:23:19 -1.876982 2.4780 BFGS: 38 16:23:19 -2.124761 2.3436 BFGS: 39 16:23:19 -2.363311 2.2138 BFGS: 40 16:23:19 -2.592971 2.0920 BFGS: 41 16:23:19 -2.814132 1.9733 BFGS: 42 16:23:19 -3.026570 1.8599 BFGS: 43 16:23:19 -3.230383 1.7605 BFGS: 44 16:23:20 -3.425630 1.6551 BFGS: 45 16:23:20 -3.612135 1.5554 BFGS: 46 16:23:20 -3.789781 1.4602 BFGS: 47 16:23:20 -3.958467 1.3697 BFGS: 48 16:23:20 -4.118085 1.2837 BFGS: 49 16:23:20 -4.268551 1.2017 BFGS: 50 16:23:20 -4.409879 1.1247 BFGS: 51 16:23:20 -4.541978 1.0524 BFGS: 52 16:23:20 -4.665318 0.9872 BFGS: 53 16:23:20 -4.779971 0.9238 BFGS: 54 16:23:20 -4.885526 0.8647 BFGS: 55 16:23:20 -4.982191 0.8106 BFGS: 56 16:23:20 -5.070357 0.7612 BFGS: 57 16:23:20 -5.150476 0.7165 BFGS: 58 16:23:20 -5.223053 0.6763 BFGS: 59 16:23:21 -5.289372 0.6483 BFGS: 60 16:23:21 -5.349424 0.6159 BFGS: 61 16:23:21 -5.403631 0.5857 BFGS: 62 16:23:21 -5.452351 0.5596 BFGS: 63 16:23:21 -5.496272 0.5372 BFGS: 64 16:23:21 -5.536039 0.5179 BFGS: 65 16:23:21 -5.572245 0.5016 BFGS: 66 16:23:21 -5.605423 0.4877 BFGS: 67 16:23:21 -5.636042 0.4759 BFGS: 68 16:23:21 -5.664501 0.4658 BFGS: 69 16:23:21 -5.691131 0.4572 BFGS: 70 16:23:21 -5.716198 0.4497 BFGS: 71 16:23:21 -5.739905 0.4430 BFGS: 72 16:23:21 -5.762402 0.4368 BFGS: 73 16:23:22 -5.783789 0.4310 BFGS: 74 16:23:22 -5.804130 0.4252 BFGS: 75 16:23:22 -5.823454 0.4194 BFGS: 76 16:23:22 -5.841769 0.4133 BFGS: 77 16:23:22 -5.859068 0.4069 BFGS: 78 16:23:22 -5.875333 0.4001 BFGS: 79 16:23:22 -5.890545 0.3928 BFGS: 80 16:23:22 -5.904691 0.3849 BFGS: 81 16:23:22 -5.917765 0.3765 BFGS: 82 16:23:22 -5.929780 0.3676 BFGS: 83 16:23:22 -5.940772 0.3582 BFGS: 84 16:23:22 -5.950805 0.3484 BFGS: 85 16:23:22 -5.960362 0.3461 BFGS: 86 16:23:22 -5.969024 0.3335 BFGS: 87 16:23:22 -5.977065 0.3210 BFGS: 88 16:23:23 -5.984807 0.3109 BFGS: 89 16:23:23 -5.992621 0.3205 BFGS: 90 16:23:23 -6.000899 0.3282 BFGS: 91 16:23:23 -6.010023 0.3338 BFGS: 92 16:23:23 -6.020327 0.3402 BFGS: 93 16:23:23 -6.032281 0.3449 BFGS: 94 16:23:23 -6.045156 0.3505 BFGS: 95 16:23:23 -6.059884 0.3515 BFGS: 96 16:23:23 -6.076500 0.3478 BFGS: 97 16:23:23 -6.094928 0.3392 BFGS: 98 16:23:23 -6.114953 0.3258 BFGS: 99 16:23:23 -6.136199 0.3081 BFGS: 100 16:23:23 -6.158117 0.2868 BFGS: 101 16:23:23 -6.180012 0.2630 BFGS: 102 16:23:23 -6.201128 0.2384 BFGS: 103 16:23:23 -6.219670 0.2343 BFGS: 104 16:23:24 -6.235612 0.2501 BFGS: 105 16:23:24 -6.249875 0.2631 BFGS: 106 16:23:24 -6.263294 0.2734 BFGS: 107 16:23:24 -6.276559 0.2873 BFGS: 108 16:23:24 -6.290178 0.3031 BFGS: 109 16:23:24 -6.304477 0.3150 BFGS: 110 16:23:24 -6.318615 0.3218 BFGS: 111 16:23:24 -6.332367 0.3234 BFGS: 112 16:23:24 -6.345840 0.3200 BFGS: 113 16:23:24 -6.359111 0.3117 BFGS: 114 16:23:24 -6.372226 0.2987 BFGS: 115 16:23:24 -6.385193 0.2812 BFGS: 116 16:23:24 -6.398222 0.2639 BFGS: 117 16:23:24 -6.409839 0.2531 BFGS: 118 16:23:24 -6.421520 0.2614 BFGS: 119 16:23:25 -6.432994 0.2649 BFGS: 120 16:23:25 -6.443986 0.2638 BFGS: 121 16:23:25 -6.454260 0.2617 BFGS: 122 16:23:25 -6.463982 0.2520 BFGS: 123 16:23:25 -6.472634 0.2388 BFGS: 124 16:23:25 -6.480204 0.2229 BFGS: 125 16:23:25 -6.486774 0.2047 BFGS: 126 16:23:25 -6.492489 0.1845 BFGS: 127 16:23:25 -6.497540 0.1624 BFGS: 128 16:23:25 -6.502157 0.1441 BFGS: 129 16:23:25 -6.506623 0.1350 BFGS: 130 16:23:25 -6.511291 0.1251 BFGS: 131 16:23:25 -6.516656 0.1153 BFGS: 132 16:23:25 -6.523576 0.1104 BFGS: 133 16:23:25 -6.532361 0.0912 BFGS: 134 16:23:26 -6.539578 0.0746 BFGS: 135 16:23:26 -6.545855 0.0796 BFGS: 136 16:23:26 -6.549642 0.0715 BFGS: 137 16:23:26 -6.552145 0.0582 BFGS: 138 16:23:26 -6.553683 0.0423 BFGS: 139 16:23:26 -6.554371 0.0365 BFGS: 140 16:23:26 -6.554622 0.0324 BFGS: 141 16:23:26 -6.554863 0.0318 BFGS: 142 16:23:26 -6.554936 0.0349 BFGS: 143 16:23:26 -6.555053 0.0363 BFGS: 144 16:23:26 -6.555265 0.0349 BFGS: 145 16:23:26 -6.555703 0.0330 BFGS: 146 16:23:26 -6.556331 0.0243 BFGS: 147 16:23:26 -6.556877 0.0137 BFGS: 148 16:23:26 -6.557098 0.0203 BFGS: 149 16:23:27 -6.557158 0.0231 BFGS: 150 16:23:27 -6.557201 0.0246 BFGS: 151 16:23:27 -6.557285 0.0265 BFGS: 152 16:23:27 -6.557460 0.0296 BFGS: 153 16:23:27 -6.557911 0.0358 BFGS: 154 16:23:27 -6.558965 0.0474 BFGS: 155 16:23:27 -6.560372 0.0598 BFGS: 156 16:23:27 -6.561958 0.0711 BFGS: 157 16:23:27 -6.563682 0.0807 BFGS: 158 16:23:27 -6.565585 0.0880 BFGS: 159 16:23:27 -6.567762 0.0928 BFGS: 160 16:23:27 -6.570522 0.0922 BFGS: 161 16:23:27 -6.573479 0.0967 BFGS: 162 16:23:27 -6.577570 0.1025 BFGS: 163 16:23:28 -6.583273 0.1046 BFGS: 164 16:23:28 -6.589113 0.1020 BFGS: 165 16:23:28 -6.594184 0.0984 BFGS: 166 16:23:28 -6.598889 0.0931 BFGS: 167 16:23:28 -6.602417 0.0879 BFGS: 168 16:23:28 -6.605444 0.0829 BFGS: 169 16:23:28 -6.607849 0.0787 BFGS: 170 16:23:28 -6.609700 0.0753 BFGS: 171 16:23:28 -6.610995 0.0731 BFGS: 172 16:23:28 -6.611806 0.0719 BFGS: 173 16:23:28 -6.612261 0.0716 BFGS: 174 16:23:28 -6.612917 0.0711 BFGS: 175 16:23:28 -6.614722 0.0690 BFGS: 176 16:23:28 -6.617637 0.0639 BFGS: 177 16:23:28 -6.621715 0.0543 BFGS: 178 16:23:29 -6.624590 0.0421 BFGS: 179 16:23:29 -6.626327 0.0359 BFGS: 180 16:23:29 -6.627495 0.0299 BFGS: 181 16:23:29 -6.628005 0.0267 BFGS: 182 16:23:29 -6.628104 0.0271 BFGS: 183 16:23:29 -6.628215 0.0276 BFGS: 184 16:23:29 -6.628603 0.0284 BFGS: 185 16:23:29 -6.629338 0.0281 BFGS: 186 16:23:29 -6.630569 0.0231 BFGS: 187 16:23:29 -6.631626 0.0124 BFGS: 188 16:23:29 -6.632025 0.0039 BFGS: 189 16:23:29 -6.632083 0.0006 BFGS: 190 16:23:29 -6.632084 0.0000 BFGS: 191 16:23:29 -6.632085 0.0000 BFGS: 192 16:23:30 -6.632085 0.0000 BFGS: 193 16:23:30 -6.632085 0.0000 BFGS: 194 16:23:30 -6.632085 0.0000 BFGS: 195 16:23:30 -6.632085 0.0000 BFGS: 196 16:23:30 -6.632085 0.0000 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