element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_oC16_36_a_a_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.633', '5.8265097', '1.5396126', '0.31177993', '0.3029871', '0.44130153', '0.30658408', '0.71424813', '0.30320746', '0.91560978', '0.30522136'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0. 0.31177993 0.3029871 ] [0. 0.44130153 0.30658408] [0. 0.71424813 0.30320746] [0. 0.91560978 0.30522136]] spacegroup = 36 cell = [[2.633, 0, 0], [0, 15.3412, 0], [0, 0, 4.0538]] ========================================= Step Time Energy fmax BFGS: 0 18:56:50 -56.310540 2.573479 BFGS: 1 18:56:50 -57.043462 2.876690 BFGS: 2 18:56:50 -58.095943 3.279820 BFGS: 3 18:56:50 -59.068173 2.203300 BFGS: 4 18:56:50 -59.503444 1.908653 BFGS: 5 18:56:50 -59.797271 1.768818 BFGS: 6 18:56:51 -60.169122 1.184591 BFGS: 7 18:56:51 -60.393460 1.127475 BFGS: 8 18:56:51 -60.550927 1.095622 BFGS: 9 18:56:51 -60.754819 0.987538 BFGS: 10 18:56:51 -60.939079 1.104306 BFGS: 11 18:56:51 -61.101341 1.040097 BFGS: 12 18:56:51 -61.232273 0.882710 BFGS: 13 18:56:51 -61.331323 0.688980 BFGS: 14 18:56:51 -61.407568 0.648027 BFGS: 15 18:56:51 -61.471673 0.728735 BFGS: 16 18:56:51 -61.530980 0.770786 BFGS: 17 18:56:51 -61.589217 0.795523 BFGS: 18 18:56:51 -61.647311 0.799217 BFGS: 19 18:56:51 -61.713195 0.774400 BFGS: 20 18:56:51 -61.793683 0.704204 BFGS: 21 18:56:51 -61.881099 0.550314 BFGS: 22 18:56:51 -61.921073 0.350390 BFGS: 23 18:56:51 -61.927502 0.290324 BFGS: 24 18:56:51 -61.937950 0.235922 BFGS: 25 18:56:51 -61.953269 0.370159 BFGS: 26 18:56:52 -61.970847 0.417037 BFGS: 27 18:56:52 -61.987515 0.413042 BFGS: 28 18:56:52 -61.997830 0.367465 BFGS: 29 18:56:52 -62.006373 0.197038 BFGS: 30 18:56:52 -62.009486 0.178713 BFGS: 31 18:56:52 -62.012006 0.164573 BFGS: 32 18:56:52 -62.016016 0.145423 BFGS: 33 18:56:52 -62.023978 0.170083 BFGS: 34 18:56:52 -62.031893 0.189327 BFGS: 35 18:56:52 -62.039957 0.189591 BFGS: 36 18:56:52 -62.047935 0.173005 BFGS: 37 18:56:53 -62.055018 0.145955 BFGS: 38 18:56:53 -62.060860 0.112949 BFGS: 39 18:56:53 -62.065229 0.076405 BFGS: 40 18:56:53 -62.067992 0.060244 BFGS: 41 18:56:53 -62.069110 0.055278 BFGS: 42 18:56:53 -62.069296 0.052724 BFGS: 43 18:56:53 -62.069606 0.051274 BFGS: 44 18:56:53 -62.070142 0.051192 BFGS: 45 18:56:53 -62.070570 0.052633 BFGS: 46 18:56:53 -62.070997 0.054447 BFGS: 47 18:56:53 -62.071625 0.056552 BFGS: 48 18:56:53 -62.072907 0.059151 BFGS: 49 18:56:53 -62.075448 0.092219 BFGS: 50 18:56:53 -62.077862 0.114483 BFGS: 51 18:56:53 -62.080213 0.123875 BFGS: 52 18:56:53 -62.082529 0.125799 BFGS: 53 18:56:53 -62.084777 0.123142 BFGS: 54 18:56:53 -62.086923 0.117798 BFGS: 55 18:56:53 -62.088941 0.111089 BFGS: 56 18:56:53 -62.090821 0.103917 BFGS: 57 18:56:53 -62.092563 0.096869 BFGS: 58 18:56:54 -62.094175 0.090311 BFGS: 59 18:56:54 -62.095671 0.084447 BFGS: 60 18:56:54 -62.097064 0.079367 BFGS: 61 18:56:54 -62.098370 0.075081 BFGS: 62 18:56:54 -62.099604 0.071540 BFGS: 63 18:56:54 -62.100778 0.068663 BFGS: 64 18:56:54 -62.101906 0.066354 BFGS: 65 18:56:54 -62.102996 0.064515 BFGS: 66 18:56:54 -62.104061 0.063060 BFGS: 67 18:56:54 -62.105107 0.061919 BFGS: 68 18:56:54 -62.106142 0.061033 BFGS: 69 18:56:54 -62.107173 0.060360 BFGS: 70 18:56:54 -62.108207 0.059860 BFGS: 71 18:56:54 -62.109253 0.059483 BFGS: 72 18:56:54 -62.110322 0.059112 BFGS: 73 18:56:54 -62.111422 0.058680 BFGS: 74 18:56:54 -62.112560 0.058156 BFGS: 75 18:56:54 -62.113744 0.057530 BFGS: 76 18:56:54 -62.114979 0.056805 BFGS: 77 18:56:54 -62.116269 0.055991 BFGS: 78 18:56:54 -62.117619 0.055101 BFGS: 79 18:56:54 -62.119031 0.054146 BFGS: 80 18:56:54 -62.120509 0.053140 BFGS: 81 18:56:54 -62.122054 0.052095 BFGS: 82 18:56:54 -62.123669 0.051020 BFGS: 83 18:56:54 -62.125351 0.049926 BFGS: 84 18:56:54 -62.127102 0.048821 BFGS: 85 18:56:54 -62.128919 0.047711 BFGS: 86 18:56:54 -62.130799 0.046602 BFGS: 87 18:56:55 -62.132741 0.045501 BFGS: 88 18:56:55 -62.134740 0.044483 BFGS: 89 18:56:55 -62.136795 0.045462 BFGS: 90 18:56:55 -62.138901 0.046407 BFGS: 91 18:56:55 -62.141055 0.047317 BFGS: 92 18:56:55 -62.143254 0.048179 BFGS: 93 18:56:55 -62.145493 0.049005 BFGS: 94 18:56:55 -62.147770 0.049754 BFGS: 95 18:56:55 -62.150079 0.050494 BFGS: 96 18:56:55 -62.152418 0.051066 BFGS: 97 18:56:55 -62.154776 0.051806 BFGS: 98 18:56:55 -62.157160 0.051891 BFGS: 99 18:56:55 -62.159480 0.056512 BFGS: 100 18:56:55 -62.161863 0.057279 BFGS: 101 18:56:55 -62.164250 0.057390 BFGS: 102 18:56:55 -62.166632 0.057628 BFGS: 103 18:56:55 -62.169009 0.057697 BFGS: 104 18:56:55 -62.171375 0.057713 BFGS: 105 18:56:55 -62.173729 0.057624 BFGS: 106 18:56:55 -62.176066 0.057451 BFGS: 107 18:56:55 -62.178384 0.057179 BFGS: 108 18:56:55 -62.180678 0.056808 BFGS: 109 18:56:55 -62.182945 0.056332 BFGS: 110 18:56:55 -62.185182 0.055747 BFGS: 111 18:56:55 -62.187384 0.055049 BFGS: 112 18:56:55 -62.189547 0.054232 BFGS: 113 18:56:55 -62.191667 0.053340 BFGS: 114 18:56:55 -62.193740 0.053479 BFGS: 115 18:56:55 -62.195761 0.053605 BFGS: 116 18:56:55 -62.197724 0.053713 BFGS: 117 18:56:55 -62.199627 0.053797 BFGS: 118 18:56:55 -62.201465 0.053853 BFGS: 119 18:56:55 -62.203232 0.053875 BFGS: 120 18:56:55 -62.204924 0.053856 BFGS: 121 18:56:55 -62.206538 0.053787 BFGS: 122 18:56:56 -62.208068 0.053667 BFGS: 123 18:56:56 -62.209509 0.053481 BFGS: 124 18:56:56 -62.210857 0.053224 BFGS: 125 18:56:56 -62.212106 0.052880 BFGS: 126 18:56:56 -62.213251 0.052435 BFGS: 127 18:56:56 -62.214273 0.027613 BFGS: 128 18:56:56 -62.215110 0.026007 BFGS: 129 18:56:56 -62.215820 0.023644 BFGS: 130 18:56:56 -62.216393 0.021443 BFGS: 131 18:56:56 -62.216828 0.018651 BFGS: 132 18:56:56 -62.217118 0.015935 BFGS: 133 18:56:56 -62.217263 0.012757 BFGS: 134 18:56:56 -62.217287 0.011464 BFGS: 135 18:56:56 -62.217312 0.010216 BFGS: 136 18:56:56 -62.217385 0.006971 BFGS: 137 18:56:56 -62.217472 0.008680 BFGS: 138 18:56:56 -62.217543 0.012934 BFGS: 139 18:56:56 -62.217591 0.013962 BFGS: 140 18:56:56 -62.217628 0.014086 BFGS: 141 18:56:56 -62.217687 0.059161 BFGS: 142 18:56:56 -62.217803 0.059180 BFGS: 143 18:56:56 -62.218463 0.013058 BFGS: 144 18:56:56 -62.218526 0.017991 BFGS: 145 18:56:56 -62.218533 0.014864 BFGS: 146 18:56:56 -62.218527 0.013885 BFGS: 147 18:56:56 -62.218506 0.003827 BFGS: 148 18:56:56 -62.218510 0.001766 BFGS: 149 18:56:56 -62.218519 0.000583 BFGS: 150 18:56:56 -62.218520 0.000128 BFGS: 151 18:56:56 -62.218521 0.000034 BFGS: 152 18:56:56 -62.218521 0.000004 BFGS: 153 18:56:56 -62.218521 0.000003 BFGS: 154 18:56:56 -62.218521 0.000001 BFGS: 155 18:56:56 -62.218521 0.000000 BFGS: 156 18:56:56 -62.218521 0.000000 Minimization converged after 156 steps. Maximum force component: 2.4018653129005734e-09 eV/Angstrom Maximum stress component: 8.33301452260922e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.40741243e-35 2.90130900e-01 3.04500000e-01] [9.26145252e-35 7.09869100e-01 8.04500000e-01] [5.00000000e-01 7.90130900e-01 3.04500000e-01] [5.00000000e-01 2.09869100e-01 8.04500000e-01] [0.00000000e+00 4.18804661e-01 3.04500000e-01] [0.00000000e+00 5.81195339e-01 8.04500000e-01] [5.00000000e-01 9.18804661e-01 3.04500000e-01] [5.00000000e-01 8.11953385e-02 8.04500000e-01] [0.00000000e+00 7.54623367e-01 3.04500000e-01] [0.00000000e+00 2.45376633e-01 8.04500000e-01] [5.00000000e-01 2.54623367e-01 3.04500000e-01] [5.00000000e-01 7.45376633e-01 8.04500000e-01] [6.05019136e-36 8.91129190e-01 3.04500000e-01] [2.57839061e-36 1.08870810e-01 8.04500000e-01] [5.00000000e-01 3.91129190e-01 3.04500000e-01] [5.00000000e-01 6.08870810e-01 8.04500000e-01]] cellpar = Cell([2.5086653354365054, 20.22226802763347, 4.2490238130198685]) forces = [[ 0.00000000e+00 -7.88916806e-11 2.40186531e-09] [-3.09216876e-32 7.88916806e-11 2.40186531e-09] [ 0.00000000e+00 -7.88916806e-11 2.40186531e-09] [ 0.00000000e+00 7.88916806e-11 2.40186531e-09] [ 0.00000000e+00 -4.44474014e-10 -6.14032950e-10] [ 0.00000000e+00 4.44474014e-10 -6.14032950e-10] [ 0.00000000e+00 -4.44474014e-10 -6.14032950e-10] [ 0.00000000e+00 4.44474014e-10 -6.14032950e-10] [ 0.00000000e+00 -2.64464670e-10 -2.20462267e-09] [ 0.00000000e+00 2.64464670e-10 -2.20462267e-09] [ 0.00000000e+00 -2.64464670e-10 -2.20462267e-09] [ 0.00000000e+00 2.64464670e-10 -2.20462267e-09] [ 0.00000000e+00 7.76957524e-10 4.16788521e-10] [ 0.00000000e+00 -7.76957524e-10 4.16788521e-10] [ 0.00000000e+00 7.76957524e-10 4.16788521e-10] [ 0.00000000e+00 -7.76957524e-10 4.16788521e-10]] stress = [ 8.33301452e-11 -2.23217034e-11 1.20437755e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.834336250521861 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is ABC2_oC16_36_a_a_2a, while relaxed is ABC2_oC16_63_c_c_2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.