element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_oC16_63_c_c_2c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6315', '5.8955729', '1.5413262', '0.68902481', '0.56106889', '0.28513007', '0.086422486'] 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. 0.68902481 0.25 ] [0. 0.56106889 0.25 ] [0. 0.28513007 0.25 ] [0. 0.08642249 0.25 ]] spacegroup = 63 cell = [[2.6315, 0, 0], [0, 15.5142, 0], [0, 0, 4.056]] ========================================= Step Time Energy fmax BFGS: 0 18:56:50 -56.302472 2.562232 BFGS: 1 18:56:50 -57.024350 2.858647 BFGS: 2 18:56:50 -58.067073 3.271705 BFGS: 3 18:56:50 -59.049660 2.333369 BFGS: 4 18:56:50 -59.506851 1.891972 BFGS: 5 18:56:51 -59.805789 1.781940 BFGS: 6 18:56:51 -60.182324 1.226120 BFGS: 7 18:56:51 -60.410154 1.136414 BFGS: 8 18:56:51 -60.572865 1.154169 BFGS: 9 18:56:51 -60.781315 0.975091 BFGS: 10 18:56:51 -60.968959 1.100452 BFGS: 11 18:56:51 -61.132875 1.039373 BFGS: 12 18:56:51 -61.264408 0.876785 BFGS: 13 18:56:51 -61.362491 0.673210 BFGS: 14 18:56:51 -61.436751 0.648366 BFGS: 15 18:56:51 -61.498748 0.733292 BFGS: 16 18:56:51 -61.556839 0.777697 BFGS: 17 18:56:51 -61.615204 0.803140 BFGS: 18 18:56:51 -61.674595 0.805586 BFGS: 19 18:56:51 -61.742564 0.777194 BFGS: 20 18:56:51 -61.824737 0.699783 BFGS: 21 18:56:51 -61.910560 0.531422 BFGS: 22 18:56:51 -61.943166 0.343564 BFGS: 23 18:56:51 -61.948803 0.287960 BFGS: 24 18:56:51 -61.959306 0.238624 BFGS: 25 18:56:51 -61.974593 0.374549 BFGS: 26 18:56:51 -61.990875 0.409671 BFGS: 27 18:56:51 -62.006403 0.395986 BFGS: 28 18:56:51 -62.015750 0.342216 BFGS: 29 18:56:51 -62.022790 0.189344 BFGS: 30 18:56:51 -62.025226 0.173673 BFGS: 31 18:56:51 -62.027418 0.160593 BFGS: 32 18:56:51 -62.030933 0.142623 BFGS: 33 18:56:51 -62.038281 0.177983 BFGS: 34 18:56:51 -62.045415 0.204494 BFGS: 35 18:56:52 -62.052593 0.207224 BFGS: 36 18:56:52 -62.059628 0.191761 BFGS: 37 18:56:52 -62.065800 0.164612 BFGS: 38 18:56:52 -62.070789 0.130078 BFGS: 39 18:56:52 -62.074356 0.090173 BFGS: 40 18:56:52 -62.076321 0.053446 BFGS: 41 18:56:52 -62.076542 0.049221 BFGS: 42 18:56:52 -62.076562 0.048483 BFGS: 43 18:56:52 -62.076832 0.041977 BFGS: 44 18:56:52 -62.077201 0.058328 BFGS: 45 18:56:52 -62.078624 0.093762 BFGS: 46 18:56:52 -62.080266 0.110768 BFGS: 47 18:56:52 -62.082150 0.118692 BFGS: 48 18:56:52 -62.084188 0.121476 BFGS: 49 18:56:52 -62.086301 0.120970 BFGS: 50 18:56:52 -62.088424 0.118251 BFGS: 51 18:56:52 -62.090508 0.114059 BFGS: 52 18:56:52 -62.092516 0.108965 BFGS: 53 18:56:53 -62.094424 0.103420 BFGS: 54 18:56:53 -62.096220 0.097769 BFGS: 55 18:56:53 -62.097899 0.092271 BFGS: 56 18:56:53 -62.099467 0.087110 BFGS: 57 18:56:53 -62.100932 0.082414 BFGS: 58 18:56:53 -62.102306 0.078265 BFGS: 59 18:56:53 -62.103603 0.074707 BFGS: 60 18:56:53 -62.104835 0.071765 BFGS: 61 18:56:53 -62.106017 0.069437 BFGS: 62 18:56:53 -62.107162 0.067703 BFGS: 63 18:56:53 -62.108284 0.066532 BFGS: 64 18:56:53 -62.109396 0.065870 BFGS: 65 18:56:53 -62.110514 0.065218 BFGS: 66 18:56:53 -62.111651 0.064440 BFGS: 67 18:56:53 -62.112815 0.063496 BFGS: 68 18:56:53 -62.114014 0.062371 BFGS: 69 18:56:53 -62.115256 0.061074 BFGS: 70 18:56:53 -62.116546 0.059623 BFGS: 71 18:56:53 -62.117887 0.058047 BFGS: 72 18:56:53 -62.119285 0.056379 BFGS: 73 18:56:54 -62.120743 0.054651 BFGS: 74 18:56:54 -62.122263 0.052893 BFGS: 75 18:56:54 -62.123848 0.051140 BFGS: 76 18:56:54 -62.125499 0.049423 BFGS: 77 18:56:54 -62.127216 0.047770 BFGS: 78 18:56:54 -62.128998 0.046200 BFGS: 79 18:56:54 -62.130844 0.044730 BFGS: 80 18:56:54 -62.132752 0.043372 BFGS: 81 18:56:54 -62.134720 0.042128 BFGS: 82 18:56:54 -62.136744 0.041680 BFGS: 83 18:56:54 -62.138823 0.042924 BFGS: 84 18:56:54 -62.140954 0.044113 BFGS: 85 18:56:54 -62.143133 0.045243 BFGS: 86 18:56:54 -62.145357 0.046310 BFGS: 87 18:56:54 -62.147623 0.047309 BFGS: 88 18:56:54 -62.149925 0.048236 BFGS: 89 18:56:54 -62.152261 0.049089 BFGS: 90 18:56:54 -62.154626 0.049863 BFGS: 91 18:56:54 -62.157013 0.050555 BFGS: 92 18:56:54 -62.159419 0.051161 BFGS: 93 18:56:54 -62.161838 0.051681 BFGS: 94 18:56:54 -62.164264 0.052120 BFGS: 95 18:56:54 -62.166693 0.052477 BFGS: 96 18:56:54 -62.169119 0.052776 BFGS: 97 18:56:54 -62.171540 0.052970 BFGS: 98 18:56:54 -62.173951 0.053073 BFGS: 99 18:56:54 -62.176348 0.053069 BFGS: 100 18:56:54 -62.178728 0.052980 BFGS: 101 18:56:54 -62.181088 0.052762 BFGS: 102 18:56:54 -62.183420 0.052480 BFGS: 103 18:56:54 -62.185724 0.052007 BFGS: 104 18:56:54 -62.187989 0.051562 BFGS: 105 18:56:54 -62.190224 0.050742 BFGS: 106 18:56:55 -62.192399 0.050253 BFGS: 107 18:56:55 -62.194549 0.048908 BFGS: 108 18:56:55 -62.196611 0.048422 BFGS: 109 18:56:55 -62.198648 0.046776 BFGS: 110 18:56:55 -62.200592 0.045819 BFGS: 111 18:56:55 -62.202485 0.044135 BFGS: 112 18:56:55 -62.204290 0.042683 BFGS: 113 18:56:55 -62.206023 0.040836 BFGS: 114 18:56:55 -62.207663 0.039232 BFGS: 115 18:56:55 -62.209216 0.037498 BFGS: 116 18:56:55 -62.210669 0.035932 BFGS: 117 18:56:55 -62.212021 0.033855 BFGS: 118 18:56:55 -62.213262 0.031788 BFGS: 119 18:56:55 -62.214388 0.029247 BFGS: 120 18:56:55 -62.215392 0.026635 BFGS: 121 18:56:55 -62.216268 0.023509 BFGS: 122 18:56:55 -62.217008 0.020296 BFGS: 123 18:56:55 -62.217611 0.016444 BFGS: 124 18:56:55 -62.218064 0.012582 BFGS: 125 18:56:55 -62.218371 0.007619 BFGS: 126 18:56:55 -62.218513 0.003221 BFGS: 127 18:56:55 -62.218535 0.004190 BFGS: 128 18:56:55 -62.218519 0.003335 BFGS: 129 18:56:55 -62.218524 0.000387 BFGS: 130 18:56:55 -62.218522 0.000153 BFGS: 131 18:56:55 -62.218521 0.000112 BFGS: 132 18:56:55 -62.218521 0.000049 BFGS: 133 18:56:55 -62.218521 0.000006 BFGS: 134 18:56:55 -62.218521 0.000003 BFGS: 135 18:56:55 -62.218521 0.000000 BFGS: 136 18:56:55 -62.218521 0.000000 BFGS: 137 18:56:55 -62.218521 0.000000 Minimization converged after 137 steps. Maximum force component: 2.422617112369897e-09 eV/Angstrom Maximum stress component: 8.686858755510005e-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 = [[6.52058471e-34 7.09869100e-01 2.50000000e-01] [5.53908187e-34 2.90130900e-01 7.50000000e-01] [5.00000000e-01 2.09869100e-01 2.50000000e-01] [5.00000000e-01 7.90130900e-01 7.50000000e-01] [1.03417333e-35 5.81195339e-01 2.50000000e-01] [0.00000000e+00 4.18804661e-01 7.50000000e-01] [5.00000000e-01 8.11953385e-02 2.50000000e-01] [5.00000000e-01 9.18804661e-01 7.50000000e-01] [7.54005010e-36 2.45376633e-01 2.50000000e-01] [9.69413776e-36 7.54623367e-01 7.50000000e-01] [5.00000000e-01 7.45376633e-01 2.50000000e-01] [5.00000000e-01 2.54623367e-01 7.50000000e-01] [7.20264070e-37 1.08870810e-01 2.50000000e-01] [8.52557340e-37 8.91129190e-01 7.50000000e-01] [5.00000000e-01 6.08870810e-01 2.50000000e-01] [5.00000000e-01 3.91129190e-01 7.50000000e-01]] cellpar = Cell([[2.5086653354282364, 3.632129873476957e-31, 0.0], [2.8275208580995717e-30, 20.222268028849378, 0.0], [0.0, 0.0, 4.2490238128479625]]) forces = [[-1.85530126e-31 -8.21068688e-10 -4.18986096e-31] [ 4.63825315e-32 8.21068688e-10 4.18986096e-31] [-1.85530126e-31 -8.21068688e-10 4.18986096e-31] [ 6.18433753e-32 8.21068688e-10 -4.18986096e-31] [ 1.23686751e-31 2.42261711e-09 0.00000000e+00] [-2.47373501e-31 -2.42261711e-09 -3.27332888e-33] [ 1.23686751e-31 2.42261711e-09 6.54665776e-33] [-2.47373501e-31 -2.42261711e-09 0.00000000e+00] [ 6.18433752e-32 1.23172321e-10 0.00000000e+00] [-6.18433752e-32 -1.23172321e-10 0.00000000e+00] [ 6.18433752e-32 1.23172321e-10 0.00000000e+00] [-6.18433752e-32 -1.23172321e-10 0.00000000e+00] [-6.18433755e-32 -2.24267820e-09 3.27332888e-33] [ 6.18433755e-32 2.24267820e-09 -6.54665776e-33] [-3.13576073e-40 -2.24267820e-09 3.27332888e-33] [ 3.13576073e-40 2.24267820e-09 -8.18332220e-33]] stress = [ 8.68685876e-11 1.83930465e-11 -2.91396423e-11 0.00000000e+00 0.00000000e+00 9.71869447e-34] energy per atom = -3.8343362505219867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0