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 16:06:22 -208.470109 1.2573 BFGS: 1 16:06:23 -208.940617 1.1575 BFGS: 2 16:06:23 -210.042081 0.8682 BFGS: 3 16:06:24 -210.817042 0.5536 BFGS: 4 16:06:24 -211.231849 0.2031 BFGS: 5 16:06:25 -211.291884 0.2227 BFGS: 6 16:06:25 -211.294736 0.2097 BFGS: 7 16:06:26 -211.301526 0.1976 BFGS: 8 16:06:27 -211.322987 0.1610 BFGS: 9 16:06:28 -211.340776 0.1858 BFGS: 10 16:06:29 -211.359395 0.1969 BFGS: 11 16:06:30 -211.378330 0.2110 BFGS: 12 16:06:31 -211.395759 0.2589 BFGS: 13 16:06:32 -211.414298 0.2857 BFGS: 14 16:06:33 -211.439142 0.3053 BFGS: 15 16:06:34 -211.462256 0.3107 BFGS: 16 16:06:34 -211.481933 0.3050 BFGS: 17 16:06:35 -211.496701 0.2922 BFGS: 18 16:06:35 -211.508213 0.2765 BFGS: 19 16:06:36 -211.520168 0.2628 BFGS: 20 16:06:36 -211.534046 0.2523 BFGS: 21 16:06:37 -211.549469 0.2445 BFGS: 22 16:06:37 -211.565724 0.2389 BFGS: 23 16:06:38 -211.582065 0.2350 BFGS: 24 16:06:39 -211.597781 0.2323 BFGS: 25 16:06:40 -211.612284 0.2305 BFGS: 26 16:06:40 -211.625201 0.2293 BFGS: 27 16:06:41 -211.636432 0.2283 BFGS: 28 16:06:41 -211.646136 0.2272 BFGS: 29 16:06:42 -211.654664 0.2258 BFGS: 30 16:06:42 -211.662434 0.2240 BFGS: 31 16:06:43 -211.669824 0.2217 BFGS: 32 16:06:43 -211.677111 0.2191 BFGS: 33 16:06:43 -211.684452 0.2168 BFGS: 34 16:06:43 -211.691903 0.2155 BFGS: 35 16:06:44 -211.699480 0.2173 BFGS: 36 16:06:44 -211.709559 0.2254 BFGS: 37 16:06:45 -211.725655 0.2522 BFGS: 38 16:06:45 -211.759699 0.3558 BFGS: 39 16:06:46 -211.933240 0.9521 BFGS: 40 16:06:46 -211.875589 3.1465 BFGS: 41 16:06:46 -212.099982 1.0813 BFGS: 42 16:06:47 -212.196485 0.6046 BFGS: 43 16:06:48 -212.221045 0.7863 BFGS: 44 16:06:48 -212.249985 0.5327 BFGS: 45 16:06:49 -212.287898 0.3414 BFGS: 46 16:06:49 -212.317040 0.2470 BFGS: 47 16:06:50 -212.339582 0.1800 BFGS: 48 16:06:50 -212.356952 0.1290 BFGS: 49 16:06:51 -212.369753 0.0894 BFGS: 50 16:06:51 -212.378602 0.0892 BFGS: 51 16:06:52 -212.384376 0.0809 BFGS: 52 16:06:53 -212.388091 0.0630 BFGS: 53 16:06:53 -212.394313 0.0796 BFGS: 54 16:06:54 -212.400018 0.0755 BFGS: 55 16:06:54 -212.402585 0.0419 BFGS: 56 16:06:55 -212.403053 0.0252 BFGS: 57 16:06:55 -212.403110 0.0200 BFGS: 58 16:06:56 -212.403152 0.0174 BFGS: 59 16:06:56 -212.403250 0.0228 BFGS: 60 16:06:57 -212.403448 0.0302 BFGS: 61 16:06:57 -212.403895 0.0489 BFGS: 62 16:06:57 -212.404771 0.0617 BFGS: 63 16:06:58 -212.405688 0.0479 BFGS: 64 16:06:58 -212.406377 0.0196 BFGS: 65 16:06:59 -212.406559 0.0073 BFGS: 66 16:06:59 -212.406577 0.0068 BFGS: 67 16:07:00 -212.406589 0.0053 BFGS: 68 16:07:00 -212.406592 0.0031 BFGS: 69 16:07:01 -212.406595 0.0003 BFGS: 70 16:07:01 -212.406595 0.0000 BFGS: 71 16:07:02 -212.406595 0.0000 BFGS: 72 16:07:02 -212.406595 0.0000 BFGS: 73 16:07:03 -212.406595 0.0000 BFGS: 74 16:07:03 -212.406595 0.0000 BFGS: 75 16:07:04 -212.406595 0.0000 Minimization converged after 75 steps. Maximum force component: 3.021539867788318e-09 eV/Angstrom Maximum stress component: 9.284213521822228e-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 1.48938582e-32 1.46737157e-32] [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] [1.20118383e-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 1.44930616e-31 7.75556798e-01] [3.59461954e-17 1.81163270e-32 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([[6.285063426634426, 1.0108611824591005e-17, 3.624772690607482e-16], [-3.1425317133172133, 5.443024591861889, 6.902736055810226e-16], [-3.137291902198624e-17, 2.47536355026639e-15, 15.53489604797422]]) forces = [[-7.49207188e-47 1.19271925e-31 2.99563542e-29] [ 6.88616781e-32 5.96359626e-32 4.42537050e-30] [-6.88616781e-32 1.19271925e-31 3.26796591e-29] [ 3.18236166e-27 -2.51294435e-25 -1.57708543e-09] [-3.18053682e-27 2.51293302e-25 1.57708543e-09] [ 3.18218950e-27 -2.51294435e-25 -1.57708543e-09] [-3.18222393e-27 2.51294554e-25 1.57708543e-09] [ 3.18163861e-27 -2.51294256e-25 -1.57708543e-09] [-3.18232723e-27 2.51294614e-25 1.57708543e-09] [-4.40714740e-30 1.43126310e-30 2.72330492e-30] [ 4.68259411e-30 -1.90835080e-30 -4.90194886e-29] [ 1.92812699e-30 -9.54175401e-31 8.16991477e-30] [ 2.61674377e-30 -1.43126310e-30 -8.16991477e-30] [-3.44308391e-31 -8.34903476e-31 -5.44660985e-30] [ 1.92812699e-30 -2.14689465e-30 -8.16991477e-30] [-4.13170069e-30 1.43126310e-30 2.72330492e-30] [ 4.40714740e-30 -1.90835080e-30 -4.90194886e-29] [ 2.20357370e-30 -9.54175401e-31 8.16991477e-30] [-1.92171371e-27 1.51900458e-25 9.53286436e-10] [ 1.91085078e-27 -1.51896790e-25 -9.53286436e-10] [-1.92186865e-27 1.51900607e-25 9.53286436e-10] [ 1.91091964e-27 -1.51896790e-25 -9.53286436e-10] [-1.92197410e-27 1.51900726e-25 9.53286436e-10] [ 1.91112623e-27 -1.51896850e-25 -9.53286436e-10] [ 2.61673028e-09 -1.51076993e-09 8.40226612e-10] [ 8.73358291e-26 3.02153987e-09 8.40226612e-10] [-2.61673028e-09 -1.51076993e-09 8.40226612e-10] [-2.61673028e-09 1.51076993e-09 -8.40226612e-10] [ 2.61673028e-09 1.51076993e-09 -8.40226612e-10] [ 4.73864355e-25 -3.02153987e-09 -8.40226612e-10] [ 2.61673028e-09 -1.51076993e-09 8.40226612e-10] [-2.67069202e-25 3.02153987e-09 8.40226612e-10] [-2.61673028e-09 -1.51076993e-09 8.40226612e-10] [-2.61673028e-09 1.51076993e-09 -8.40226612e-10] [ 2.61673028e-09 1.51076993e-09 -8.40226612e-10] [ 2.37594334e-25 -3.02153987e-09 -8.40226612e-10] [ 2.61673028e-09 -1.51076993e-09 8.40226612e-10] [-5.62524498e-25 3.02153987e-09 8.40226612e-10] [-2.61673028e-09 -1.51076993e-09 8.40226612e-10] [-2.61673028e-09 1.51076993e-09 -8.40226612e-10] [ 2.61673028e-09 1.51076993e-09 -8.40226612e-10] [ 6.51184641e-25 -3.02153987e-09 -8.40226612e-10]] stress = [-1.47280149e-11 -1.47280149e-11 -9.28421352e-11 -1.66484318e-25 -5.83096694e-26 3.40348073e-27] energy per atom = -4.995218410360808 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0