element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_hR14_166_acd_ch Parameter names: ['a', 'c/a', 'x2', 'x3', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0474855', '2.4682485', '0.62645831', '0.75524668', '0.75873255', '0.23286362'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.62645831] [0.5 0. 0.5 ] [0. 0. 0.75524668] [0.50862298 0.49137702 0.25010957]] spacegroup = 166 cell = [[6.0475, 0, 0], [-3.02375, 5.2372886293864, 0], [0, 0, 14.9267]] ========================================= Step Time Energy fmax BFGS: 0 10:33:44 -208.470109 1.257326 BFGS: 1 10:33:45 -208.940617 1.157473 BFGS: 2 10:33:45 -210.042081 0.868194 BFGS: 3 10:33:45 -210.817042 0.553632 BFGS: 4 10:33:45 -211.231849 0.203121 BFGS: 5 10:33:45 -211.291884 0.222668 BFGS: 6 10:33:46 -211.294736 0.209659 BFGS: 7 10:33:46 -211.301526 0.197561 BFGS: 8 10:33:46 -211.322987 0.161020 BFGS: 9 10:33:46 -211.340776 0.185834 BFGS: 10 10:33:46 -211.359395 0.196929 BFGS: 11 10:33:47 -211.378330 0.211049 BFGS: 12 10:33:48 -211.395759 0.258887 BFGS: 13 10:33:49 -211.414298 0.285711 BFGS: 14 10:33:50 -211.439142 0.305254 BFGS: 15 10:33:51 -211.462256 0.310731 BFGS: 16 10:33:51 -211.481933 0.305026 BFGS: 17 10:33:52 -211.496701 0.292161 BFGS: 18 10:33:53 -211.508213 0.276478 BFGS: 19 10:33:54 -211.520168 0.262770 BFGS: 20 10:33:55 -211.534046 0.252284 BFGS: 21 10:33:56 -211.549469 0.244537 BFGS: 22 10:33:57 -211.565724 0.238929 BFGS: 23 10:33:57 -211.582065 0.234986 BFGS: 24 10:33:57 -211.597781 0.232312 BFGS: 25 10:33:57 -211.612284 0.230541 BFGS: 26 10:33:58 -211.625201 0.229321 BFGS: 27 10:33:59 -211.636432 0.228312 BFGS: 28 10:33:59 -211.646136 0.227217 BFGS: 29 10:34:00 -211.654664 0.225806 BFGS: 30 10:34:01 -211.662434 0.223954 BFGS: 31 10:34:01 -211.669824 0.221674 BFGS: 32 10:34:02 -211.677111 0.219143 BFGS: 33 10:34:04 -211.684452 0.216779 BFGS: 34 10:34:05 -211.691903 0.215483 BFGS: 35 10:34:06 -211.699480 0.217269 BFGS: 36 10:34:07 -211.709559 0.225399 BFGS: 37 10:34:07 -211.725655 0.252209 BFGS: 38 10:34:08 -211.759699 0.355838 BFGS: 39 10:34:10 -211.933240 0.952085 BFGS: 40 10:34:10 -211.875589 3.146488 BFGS: 41 10:34:11 -212.099982 1.081348 BFGS: 42 10:34:12 -212.196485 0.604592 BFGS: 43 10:34:12 -212.221045 0.786316 BFGS: 44 10:34:13 -212.249985 0.532713 BFGS: 45 10:34:14 -212.287898 0.341355 BFGS: 46 10:34:15 -212.317040 0.247041 BFGS: 47 10:34:16 -212.339582 0.180033 BFGS: 48 10:34:16 -212.356952 0.129039 BFGS: 49 10:34:17 -212.369753 0.089404 BFGS: 50 10:34:17 -212.378602 0.089192 BFGS: 51 10:34:18 -212.384376 0.080886 BFGS: 52 10:34:18 -212.388091 0.063034 BFGS: 53 10:34:19 -212.394313 0.079603 BFGS: 54 10:34:20 -212.400018 0.075490 BFGS: 55 10:34:21 -212.402585 0.041864 BFGS: 56 10:34:22 -212.403053 0.025231 BFGS: 57 10:34:23 -212.403110 0.020041 BFGS: 58 10:34:24 -212.403152 0.017378 BFGS: 59 10:34:24 -212.403250 0.022762 BFGS: 60 10:34:25 -212.403448 0.030182 BFGS: 61 10:34:25 -212.403895 0.048850 BFGS: 62 10:34:26 -212.404771 0.061664 BFGS: 63 10:34:26 -212.405688 0.047919 BFGS: 64 10:34:26 -212.406377 0.019584 BFGS: 65 10:34:27 -212.406559 0.007280 BFGS: 66 10:34:27 -212.406577 0.006826 BFGS: 67 10:34:27 -212.406589 0.005332 BFGS: 68 10:34:28 -212.406592 0.003070 BFGS: 69 10:34:28 -212.406595 0.000250 BFGS: 70 10:34:29 -212.406595 0.000037 BFGS: 71 10:34:29 -212.406595 0.000014 BFGS: 72 10:34:30 -212.406595 0.000003 BFGS: 73 10:34:30 -212.406595 0.000002 BFGS: 74 10:34:30 -212.406595 0.000000 BFGS: 75 10:34:31 -212.406595 0.000000 Minimization converged after 75 steps. Maximum force component: 3.0233182518617326e-09 eV/Angstrom Maximum stress component: 9.289406505944127e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 9.14177637e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.10509794e-16 0.00000000e+00 6.23141115e-01] [6.02503902e-17 8.47937246e-17 3.76858885e-01] [6.66666667e-01 3.33333333e-01 9.56474449e-01] [6.66666667e-01 3.33333333e-01 7.10192218e-01] [3.33333333e-01 6.66666667e-01 2.89807782e-01] [3.33333333e-01 6.66666667e-01 4.35255513e-02] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.34249958e-15 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [1.10920844e-16 0.00000000e+00 7.75556798e-01] [3.59461954e-17 0.00000000e+00 2.24443202e-01] [6.66666667e-01 3.33333333e-01 1.08890132e-01] [6.66666667e-01 3.33333333e-01 5.57776535e-01] [3.33333333e-01 6.66666667e-01 4.42223465e-01] [3.33333333e-01 6.66666667e-01 8.91109868e-01] [5.30138082e-01 4.69861918e-01 2.42771745e-01] [5.30138082e-01 6.02761641e-02 2.42771745e-01] [9.39723836e-01 4.69861918e-01 2.42771745e-01] [4.69861918e-01 5.30138082e-01 7.57228255e-01] [6.02761641e-02 5.30138082e-01 7.57228255e-01] [4.69861918e-01 9.39723836e-01 7.57228255e-01] [1.96804749e-01 8.03195251e-01 5.76105078e-01] [1.96804749e-01 3.93609497e-01 5.76105078e-01] [6.06390503e-01 8.03195251e-01 5.76105078e-01] [1.36528585e-01 8.63471415e-01 9.05615884e-02] [7.26942831e-01 8.63471415e-01 9.05615884e-02] [1.36528585e-01 2.73057169e-01 9.05615884e-02] [8.63471415e-01 1.36528585e-01 9.09438412e-01] [8.63471415e-01 7.26942831e-01 9.09438412e-01] [2.73057169e-01 1.36528585e-01 9.09438412e-01] [8.03195251e-01 1.96804749e-01 4.23894922e-01] [3.93609497e-01 1.96804749e-01 4.23894922e-01] [8.03195251e-01 6.06390503e-01 4.23894922e-01]] cellpar = Cell([[6.285063426634542, 3.56160690715256e-17, 3.6247726906070147e-16], [-3.1425317133172714, 5.443024591861988, 6.902736055809143e-16], [-3.137291902201717e-17, 2.475363550266298e-15, 15.534896047973694]]) forces = [[ 5.50893425e-31 9.54175401e-31 -8.71457576e-29] [ 5.50893425e-31 9.54175401e-31 1.84549780e-46] [ 5.50893425e-31 9.54175401e-31 -8.71457576e-29] [ 3.18627526e-27 -2.51271760e-25 -1.57692629e-09] [-3.18241901e-27 2.51269852e-25 1.57692629e-09] [ 3.18599981e-27 -2.51271283e-25 -1.57692629e-09] [-3.18407169e-27 2.51271760e-25 1.57692629e-09] [ 3.18682615e-27 -2.51272715e-25 -1.57692629e-09] [-3.18462258e-27 2.51271760e-25 1.57692629e-09] [ 5.25070296e-31 -4.77087701e-31 2.61437273e-28] [ 4.84712569e-46 -9.54175401e-31 -2.06971174e-28] [ 2.75446712e-31 -8.67718369e-45 -5.44660985e-29] [-2.75446712e-31 -9.54175401e-31 -8.71457576e-29] [-2.20357370e-30 -1.38984785e-44 -8.71457576e-29] [ 1.75991959e-46 -1.38859913e-44 -8.71457576e-29] [-5.27975878e-46 4.16579740e-44 2.61437273e-28] [ 5.50893425e-31 -9.54175401e-31 -2.17864394e-28] [ 1.10178685e-30 -6.93675208e-45 -4.35728788e-29] [-1.92583220e-27 1.52137167e-25 9.54780210e-10] [ 1.93149607e-27 -1.52136720e-25 -9.54780210e-10] [-1.92708892e-27 1.52136720e-25 9.54780210e-10] [ 1.93094518e-27 -1.52137674e-25 -9.54780210e-10] [-1.92598713e-27 1.52134812e-25 9.54780210e-10] [ 1.93000694e-27 -1.52138226e-25 -9.54780210e-10] [ 2.61827041e-09 -1.51165913e-09 8.39598227e-10] [ 3.88831694e-26 3.02331825e-09 8.39598227e-10] [-2.61827041e-09 -1.51165913e-09 8.39598227e-10] [-2.61827041e-09 1.51165913e-09 -8.39598227e-10] [ 2.61827041e-09 1.51165913e-09 -8.39598227e-10] [-1.57018180e-25 -3.02331825e-09 -8.39598227e-10] [ 2.61827041e-09 -1.51165913e-09 8.39598227e-10] [-2.56572127e-25 3.02331825e-09 8.39598227e-10] [-2.61827041e-09 -1.51165913e-09 8.39598227e-10] [-2.61827041e-09 1.51165913e-09 -8.39598227e-10] [ 2.61827041e-09 1.51165913e-09 -8.39598227e-10] [ 1.67911984e-25 -3.02331825e-09 -8.39598227e-10] [ 2.61827041e-09 -1.51165913e-09 8.39598227e-10] [ 7.77403639e-25 3.02331825e-09 8.39598227e-10] [-2.61827041e-09 -1.51165913e-09 8.39598227e-10] [-2.61827041e-09 1.51165913e-09 -8.39598227e-10] [ 2.61827041e-09 1.51165913e-09 -8.39598227e-10] [-7.77403639e-25 -3.02331825e-09 -8.39598227e-10]] stress = [-1.47849720e-11 -1.47849720e-11 -9.28940651e-11 -1.66569704e-25 -5.83423752e-26 -1.13768945e-26] energy per atom = -4.995218410360643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0