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 11:10:51 -56.302472 2.5622 BFGS: 1 11:10:51 -57.024350 2.8586 BFGS: 2 11:10:51 -58.067073 3.2717 BFGS: 3 11:10:52 -59.049660 2.3334 BFGS: 4 11:10:52 -59.506851 1.8920 BFGS: 5 11:10:52 -59.805789 1.7819 BFGS: 6 11:10:52 -60.182324 1.2261 BFGS: 7 11:10:52 -60.410154 1.1364 BFGS: 8 11:10:52 -60.572865 1.1542 BFGS: 9 11:10:52 -60.781315 0.9751 BFGS: 10 11:10:52 -60.968959 1.1005 BFGS: 11 11:10:52 -61.132875 1.0394 BFGS: 12 11:10:52 -61.264408 0.8768 BFGS: 13 11:10:52 -61.362491 0.6732 BFGS: 14 11:10:52 -61.436751 0.6484 BFGS: 15 11:10:52 -61.498748 0.7333 BFGS: 16 11:10:52 -61.556839 0.7777 BFGS: 17 11:10:52 -61.615204 0.8031 BFGS: 18 11:10:52 -61.674595 0.8056 BFGS: 19 11:10:52 -61.742564 0.7772 BFGS: 20 11:10:52 -61.824737 0.6998 BFGS: 21 11:10:52 -61.910560 0.5314 BFGS: 22 11:10:52 -61.943166 0.3436 BFGS: 23 11:10:52 -61.948803 0.2880 BFGS: 24 11:10:52 -61.959306 0.2386 BFGS: 25 11:10:52 -61.974593 0.3745 BFGS: 26 11:10:52 -61.990875 0.4097 BFGS: 27 11:10:52 -62.006403 0.3960 BFGS: 28 11:10:52 -62.015750 0.3422 BFGS: 29 11:10:52 -62.022790 0.1893 BFGS: 30 11:10:53 -62.025226 0.1737 BFGS: 31 11:10:53 -62.027418 0.1606 BFGS: 32 11:10:53 -62.030933 0.1426 BFGS: 33 11:10:53 -62.038281 0.1780 BFGS: 34 11:10:53 -62.045415 0.2045 BFGS: 35 11:10:53 -62.052593 0.2072 BFGS: 36 11:10:53 -62.059628 0.1918 BFGS: 37 11:10:53 -62.065800 0.1646 BFGS: 38 11:10:53 -62.070789 0.1301 BFGS: 39 11:10:53 -62.074356 0.0902 BFGS: 40 11:10:53 -62.076321 0.0534 BFGS: 41 11:10:53 -62.076542 0.0492 BFGS: 42 11:10:53 -62.076562 0.0485 BFGS: 43 11:10:53 -62.076832 0.0420 BFGS: 44 11:10:53 -62.077201 0.0583 BFGS: 45 11:10:53 -62.078624 0.0938 BFGS: 46 11:10:53 -62.080266 0.1108 BFGS: 47 11:10:53 -62.082150 0.1187 BFGS: 48 11:10:53 -62.084188 0.1215 BFGS: 49 11:10:53 -62.086301 0.1210 BFGS: 50 11:10:53 -62.088424 0.1183 BFGS: 51 11:10:53 -62.090508 0.1141 BFGS: 52 11:10:53 -62.092516 0.1090 BFGS: 53 11:10:53 -62.094424 0.1034 BFGS: 54 11:10:54 -62.096220 0.0978 BFGS: 55 11:10:54 -62.097899 0.0923 BFGS: 56 11:10:54 -62.099467 0.0871 BFGS: 57 11:10:54 -62.100932 0.0824 BFGS: 58 11:10:54 -62.102306 0.0783 BFGS: 59 11:10:54 -62.103603 0.0747 BFGS: 60 11:10:54 -62.104835 0.0718 BFGS: 61 11:10:54 -62.106017 0.0694 BFGS: 62 11:10:54 -62.107162 0.0677 BFGS: 63 11:10:54 -62.108284 0.0665 BFGS: 64 11:10:54 -62.109396 0.0659 BFGS: 65 11:10:54 -62.110514 0.0652 BFGS: 66 11:10:54 -62.111651 0.0644 BFGS: 67 11:10:54 -62.112815 0.0635 BFGS: 68 11:10:54 -62.114014 0.0624 BFGS: 69 11:10:54 -62.115256 0.0611 BFGS: 70 11:10:55 -62.116546 0.0596 BFGS: 71 11:10:55 -62.117887 0.0580 BFGS: 72 11:10:55 -62.119285 0.0564 BFGS: 73 11:10:55 -62.120743 0.0547 BFGS: 74 11:10:55 -62.122263 0.0529 BFGS: 75 11:10:55 -62.123848 0.0511 BFGS: 76 11:10:55 -62.125499 0.0494 BFGS: 77 11:10:55 -62.127216 0.0478 BFGS: 78 11:10:55 -62.128998 0.0462 BFGS: 79 11:10:55 -62.130844 0.0447 BFGS: 80 11:10:55 -62.132752 0.0434 BFGS: 81 11:10:55 -62.134720 0.0421 BFGS: 82 11:10:55 -62.136744 0.0417 BFGS: 83 11:10:55 -62.138823 0.0429 BFGS: 84 11:10:55 -62.140954 0.0441 BFGS: 85 11:10:55 -62.143133 0.0452 BFGS: 86 11:10:55 -62.145357 0.0463 BFGS: 87 11:10:55 -62.147623 0.0473 BFGS: 88 11:10:55 -62.149925 0.0482 BFGS: 89 11:10:55 -62.152261 0.0491 BFGS: 90 11:10:55 -62.154626 0.0499 BFGS: 91 11:10:55 -62.157013 0.0506 BFGS: 92 11:10:55 -62.159419 0.0512 BFGS: 93 11:10:55 -62.161838 0.0517 BFGS: 94 11:10:55 -62.164264 0.0521 BFGS: 95 11:10:56 -62.166693 0.0525 BFGS: 96 11:10:56 -62.169119 0.0528 BFGS: 97 11:10:56 -62.171540 0.0530 BFGS: 98 11:10:56 -62.173951 0.0531 BFGS: 99 11:10:56 -62.176348 0.0531 BFGS: 100 11:10:56 -62.178728 0.0530 BFGS: 101 11:10:56 -62.181088 0.0528 BFGS: 102 11:10:56 -62.183420 0.0525 BFGS: 103 11:10:56 -62.185724 0.0520 BFGS: 104 11:10:56 -62.187989 0.0516 BFGS: 105 11:10:56 -62.190224 0.0507 BFGS: 106 11:10:56 -62.192399 0.0503 BFGS: 107 11:10:56 -62.194549 0.0489 BFGS: 108 11:10:56 -62.196611 0.0484 BFGS: 109 11:10:56 -62.198648 0.0468 BFGS: 110 11:10:56 -62.200592 0.0458 BFGS: 111 11:10:56 -62.202485 0.0441 BFGS: 112 11:10:56 -62.204290 0.0427 BFGS: 113 11:10:56 -62.206023 0.0408 BFGS: 114 11:10:56 -62.207663 0.0392 BFGS: 115 11:10:56 -62.209216 0.0375 BFGS: 116 11:10:56 -62.210669 0.0359 BFGS: 117 11:10:56 -62.212021 0.0339 BFGS: 118 11:10:56 -62.213262 0.0318 BFGS: 119 11:10:56 -62.214388 0.0292 BFGS: 120 11:10:56 -62.215392 0.0266 BFGS: 121 11:10:56 -62.216268 0.0235 BFGS: 122 11:10:56 -62.217008 0.0203 BFGS: 123 11:10:56 -62.217611 0.0164 BFGS: 124 11:10:56 -62.218064 0.0126 BFGS: 125 11:10:56 -62.218371 0.0076 BFGS: 126 11:10:56 -62.218513 0.0032 BFGS: 127 11:10:56 -62.218535 0.0042 BFGS: 128 11:10:56 -62.218519 0.0033 BFGS: 129 11:10:56 -62.218524 0.0004 BFGS: 130 11:10:56 -62.218522 0.0002 BFGS: 131 11:10:56 -62.218521 0.0001 BFGS: 132 11:10:57 -62.218521 0.0000 BFGS: 133 11:10:57 -62.218521 0.0000 BFGS: 134 11:10:57 -62.218521 0.0000 BFGS: 135 11:10:57 -62.218521 0.0000 BFGS: 136 11:10:57 -62.218521 0.0000 BFGS: 137 11:10:57 -62.218521 0.0000 Minimization converged after 137 steps. Maximum force component: 2.4226710719707424e-09 eV/Angstrom Maximum stress component: 8.687451695188157e-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 = [[0.00000000e+00 7.09869100e-01 2.50000000e-01] [0.00000000e+00 2.90130900e-01 7.50000000e-01] [5.00000000e-01 2.09869100e-01 2.50000000e-01] [5.00000000e-01 7.90130900e-01 7.50000000e-01] [0.00000000e+00 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] [0.00000000e+00 2.45376633e-01 2.50000000e-01] [3.04880072e-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] [6.14260083e-36 1.08870810e-01 2.50000000e-01] [6.68231804e-36 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([[2.5086653354282378, -1.2916357352298503e-31, 0.0], [-1.0054988634726378e-30, 20.222268028849218, 0.0], [0.0, 0.0, 4.249023812847982]]) forces = [[ 6.18433753e-32 -8.20690172e-10 -8.37972193e-31] [-1.23686751e-31 8.20690172e-10 8.37972193e-31] [ 6.18433753e-32 -8.20690172e-10 -4.18986096e-31] [-9.27650629e-32 8.20690172e-10 4.18986096e-31] [-1.20460920e-40 2.42267107e-09 0.00000000e+00] [ 1.20460920e-40 -2.42267107e-09 0.00000000e+00] [-1.20460920e-40 2.42267107e-09 0.00000000e+00] [ 1.20460920e-40 -2.42267107e-09 0.00000000e+00] [-6.12115508e-42 1.23106692e-10 4.18986096e-31] [ 6.12115508e-42 -1.23106692e-10 -4.18986096e-31] [-6.12115508e-42 1.23106692e-10 0.00000000e+00] [ 6.12115508e-42 -1.23106692e-10 0.00000000e+00] [ 1.11522570e-40 -2.24290586e-09 -6.54665776e-33] [-1.11522570e-40 2.24290586e-09 6.54665776e-33] [ 1.11522570e-40 -2.24290586e-09 -6.54665776e-33] [-1.11522570e-40 2.24290586e-09 6.54665776e-33]] stress = [ 8.68745170e-11 1.83917888e-11 -2.91388089e-11 0.00000000e+00 0.00000000e+00 -5.51027629e-41] energy per atom = -3.834336250521973 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0