element(s): ['Cd', 'Hg'] AFLOW prototype label: A2B_tI6_139_e_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9842', '2.2203705', '0.66583917'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Hg'] representative atom coordinates = [[0. 0. 0.66583917] [0. 0. 0. ]] spacegroup = 139 cell = [[3.9842, 0, 0], [0, 3.9842, 0], [0, 0, 8.8464]] ========================================= Step Time Energy fmax BFGS: 0 17:12:43 -1.201839 0.299263 BFGS: 1 17:12:43 -1.205453 0.300265 BFGS: 2 17:12:43 -1.248099 0.308577 BFGS: 3 17:12:43 -1.291398 0.316262 BFGS: 4 17:12:43 -1.335166 0.323144 BFGS: 5 17:12:43 -1.379201 0.329003 BFGS: 6 17:12:43 -1.423263 0.334485 BFGS: 7 17:12:43 -1.467108 0.337626 BFGS: 8 17:12:43 -1.510303 0.338883 BFGS: 9 17:12:43 -1.552437 0.337861 BFGS: 10 17:12:43 -1.593052 0.334628 BFGS: 11 17:12:43 -1.631678 0.328095 BFGS: 12 17:12:43 -1.667736 0.317374 BFGS: 13 17:12:43 -1.700562 0.302043 BFGS: 14 17:12:44 -1.729433 0.281268 BFGS: 15 17:12:44 -1.753671 0.254429 BFGS: 16 17:12:44 -1.772712 0.221148 BFGS: 17 17:12:44 -1.786272 0.243468 BFGS: 18 17:12:44 -1.794870 0.322218 BFGS: 19 17:12:44 -1.801177 0.377272 BFGS: 20 17:12:45 -1.811637 0.405430 BFGS: 21 17:12:45 -1.829235 0.394102 BFGS: 22 17:12:45 -1.847498 0.347084 BFGS: 23 17:12:45 -1.860808 0.292867 BFGS: 24 17:12:46 -1.870682 0.240841 BFGS: 25 17:12:46 -1.877883 0.194716 BFGS: 26 17:12:46 -1.883209 0.155125 BFGS: 27 17:12:46 -1.887397 0.146613 BFGS: 28 17:12:47 -1.890989 0.147887 BFGS: 29 17:12:47 -1.894373 0.143391 BFGS: 30 17:12:47 -1.897791 0.133773 BFGS: 31 17:12:47 -1.901281 0.119261 BFGS: 32 17:12:47 -1.904777 0.099831 BFGS: 33 17:12:47 -1.908024 0.075700 BFGS: 34 17:12:47 -1.910619 0.047404 BFGS: 35 17:12:47 -1.912082 0.017464 BFGS: 36 17:12:47 -1.912370 0.003833 BFGS: 37 17:12:47 -1.912394 0.003621 BFGS: 38 17:12:48 -1.912460 0.007412 BFGS: 39 17:12:48 -1.912566 0.008622 BFGS: 40 17:12:48 -1.912761 0.007526 BFGS: 41 17:12:48 -1.913065 0.007042 BFGS: 42 17:12:48 -1.913505 0.009628 BFGS: 43 17:12:48 -1.914130 0.011931 BFGS: 44 17:12:48 -1.914953 0.014855 BFGS: 45 17:12:48 -1.916000 0.018057 BFGS: 46 17:12:48 -1.917287 0.021556 BFGS: 47 17:12:49 -1.918824 0.025245 BFGS: 48 17:12:49 -1.920616 0.029025 BFGS: 49 17:12:49 -1.922659 0.032803 BFGS: 50 17:12:49 -1.924970 0.037120 BFGS: 51 17:12:49 -1.927518 0.040439 BFGS: 52 17:12:49 -1.930283 0.043782 BFGS: 53 17:12:49 -1.933234 0.046739 BFGS: 54 17:12:49 -1.936344 0.049299 BFGS: 55 17:12:49 -1.939584 0.051412 BFGS: 56 17:12:49 -1.942936 0.053002 BFGS: 57 17:12:49 -1.946380 0.055263 BFGS: 58 17:12:49 -1.949841 0.055522 BFGS: 59 17:12:49 -1.953277 0.055292 BFGS: 60 17:12:49 -1.956638 0.054362 BFGS: 61 17:12:49 -1.959913 0.053018 BFGS: 62 17:12:49 -1.963026 0.050868 BFGS: 63 17:12:49 -1.965919 0.047740 BFGS: 64 17:12:50 -1.968554 0.043793 BFGS: 65 17:12:50 -1.970889 0.039030 BFGS: 66 17:12:50 -1.972884 0.033450 BFGS: 67 17:12:50 -1.974504 0.027050 BFGS: 68 17:12:50 -1.975717 0.019823 BFGS: 69 17:12:50 -1.976502 0.012116 BFGS: 70 17:12:50 -1.976847 0.002976 BFGS: 71 17:12:50 -1.976862 0.001098 BFGS: 72 17:12:51 -1.976862 0.000527 BFGS: 73 17:12:51 -1.976862 0.000004 BFGS: 74 17:12:51 -1.976862 0.000000 BFGS: 75 17:12:51 -1.976862 0.000000 Minimization converged after 75 steps. Maximum force component: 1.6088476086659518e-09 eV/Angstrom Maximum stress component: 4.183656315271689e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Hg', 'Hg'] basis = [[0. 0. 0.66177816] [0. 0. 0.33822184] [0.5 0.5 0.16177816] [0.5 0.5 0.83822184] [0. 0. 0. ] [0.5 0.5 0.5 ]] cellpar = Cell([[2.755490155457569, 9.633792972521624e-37, -3.4663664129487724e-31], [-7.594814796754634e-38, 2.7554901554575766, -2.6981111603222793e-16], [-9.61221747895526e-31, -4.984499428867503e-16, 11.381244060448859]]) forces = [[-1.35877880e-40 -7.04606595e-26 1.60884761e-09] [ 1.35877880e-40 7.04606595e-26 -1.60884761e-09] [-1.35877880e-40 -7.04606553e-26 1.60884761e-09] [ 1.35877880e-40 7.04606637e-26 -1.60884761e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.18365632e-11 -4.18365632e-11 1.97454382e-11 -2.03525523e-28 1.96517754e-34 2.18178536e-50] energy per atom = -0.3294770078173498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0