element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 10:50:41 -16.317973 1.007369 BFGS: 1 10:50:42 -16.281176 2.061730 BFGS: 2 10:50:42 -16.344861 0.466082 BFGS: 3 10:50:42 -16.355694 0.459250 BFGS: 4 10:50:42 -16.413811 0.673666 BFGS: 5 10:50:43 -16.466050 0.772759 BFGS: 6 10:50:43 -16.514800 0.830047 BFGS: 7 10:50:43 -16.560469 0.878503 BFGS: 8 10:50:43 -16.603008 0.879699 BFGS: 9 10:50:44 -16.642300 0.850561 BFGS: 10 10:50:44 -16.678286 0.803104 BFGS: 11 10:50:44 -16.710997 0.745871 BFGS: 12 10:50:44 -16.740543 0.684758 BFGS: 13 10:50:44 -16.767094 0.623648 BFGS: 14 10:50:44 -16.790849 0.564928 BFGS: 15 10:50:45 -16.812020 0.509920 BFGS: 16 10:50:45 -16.830820 0.459215 BFGS: 17 10:50:45 -16.847450 0.412933 BFGS: 18 10:50:45 -16.862101 0.370904 BFGS: 19 10:50:45 -16.874947 0.332797 BFGS: 20 10:50:46 -16.886150 0.298202 BFGS: 21 10:50:46 -16.895858 0.266687 BFGS: 22 10:50:46 -16.904205 0.237821 BFGS: 23 10:50:46 -16.911314 0.211194 BFGS: 24 10:50:46 -16.917299 0.186417 BFGS: 25 10:50:47 -16.922263 0.163116 BFGS: 26 10:50:47 -16.926300 0.140926 BFGS: 27 10:50:47 -16.929498 0.119463 BFGS: 28 10:50:47 -16.931937 0.098292 BFGS: 29 10:50:48 -16.933689 0.076853 BFGS: 30 10:50:48 -16.934823 0.054270 BFGS: 31 10:50:48 -16.935398 0.028715 BFGS: 32 10:50:48 -16.935497 0.007342 BFGS: 33 10:50:48 -16.935499 0.001969 BFGS: 34 10:50:49 -16.935499 0.002584 BFGS: 35 10:50:49 -16.935499 0.004003 BFGS: 36 10:50:49 -16.935500 0.008047 BFGS: 37 10:50:49 -16.935503 0.015396 BFGS: 38 10:50:49 -16.935509 0.025885 BFGS: 39 10:50:49 -16.935524 0.038982 BFGS: 40 10:50:50 -16.935552 0.047332 BFGS: 41 10:50:50 -16.935583 0.036259 BFGS: 42 10:50:50 -16.935594 0.015468 BFGS: 43 10:50:50 -16.935597 0.002930 BFGS: 44 10:50:50 -16.935598 0.000130 BFGS: 45 10:50:50 -16.935598 0.000013 BFGS: 46 10:50:51 -16.935598 0.000000 BFGS: 47 10:50:51 -16.935598 0.000000 BFGS: 48 10:50:51 -16.935598 0.000000 Minimization converged after 48 steps. Maximum force component: 3.080397446589159e-09 eV/Angstrom Maximum stress component: 4.8337474422970774e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.44606234e-01] [4.72597431e-17 2.18432350e-16 4.55393766e-01] [6.66666667e-01 3.33333333e-01 8.77939568e-01] [6.66666667e-01 3.33333333e-01 7.88727099e-01] [3.33333333e-01 6.66666667e-01 2.11272901e-01] [3.33333333e-01 6.66666667e-01 1.22060432e-01]] cellpar = Cell([[4.541883338836387, -1.0116203531314365e-16, 9.794309469270524e-17], [-2.2709416694181934, 3.933386352457595, 1.2972440832340866e-16], [4.969324722731906e-17, 1.247802871401325e-15, 13.947121215764861]]) forces = [[-1.09753804e-26 -2.75592985e-25 -3.08039745e-09] [ 1.09753805e-26 2.75592985e-25 3.08039745e-09] [-1.09753804e-26 -2.75592985e-25 -3.08039745e-09] [ 1.09753804e-26 2.75592985e-25 3.08039745e-09] [-1.09753805e-26 -2.75592985e-25 -3.08039745e-09] [ 1.09753806e-26 2.75592985e-25 3.08039745e-09]] stress = [-7.16368766e-13 -7.16368766e-13 4.83374744e-11 1.80908336e-27 3.25382054e-28 -2.30522294e-28] energy per atom = -2.7139570188649444 ===============================================