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 12:16:22 -1.201839 0.299263 BFGS: 1 12:16:22 -1.205453 0.300265 BFGS: 2 12:16:23 -1.248099 0.308577 BFGS: 3 12:16:23 -1.291398 0.316262 BFGS: 4 12:16:23 -1.335166 0.323144 BFGS: 5 12:16:23 -1.379201 0.329003 BFGS: 6 12:16:24 -1.423263 0.334485 BFGS: 7 12:16:24 -1.467108 0.337626 BFGS: 8 12:16:24 -1.510303 0.338883 BFGS: 9 12:16:24 -1.552437 0.337861 BFGS: 10 12:16:25 -1.593052 0.334628 BFGS: 11 12:16:25 -1.631678 0.328095 BFGS: 12 12:16:25 -1.667736 0.317374 BFGS: 13 12:16:25 -1.700562 0.302043 BFGS: 14 12:16:26 -1.729433 0.281268 BFGS: 15 12:16:26 -1.753671 0.254429 BFGS: 16 12:16:26 -1.772712 0.221148 BFGS: 17 12:16:26 -1.786272 0.243468 BFGS: 18 12:16:26 -1.794870 0.322218 BFGS: 19 12:16:26 -1.801177 0.377272 BFGS: 20 12:16:27 -1.811637 0.405430 BFGS: 21 12:16:27 -1.829235 0.394102 BFGS: 22 12:16:27 -1.847498 0.347084 BFGS: 23 12:16:27 -1.860808 0.292867 BFGS: 24 12:16:28 -1.870682 0.240841 BFGS: 25 12:16:28 -1.877883 0.194716 BFGS: 26 12:16:28 -1.883209 0.155125 BFGS: 27 12:16:28 -1.887397 0.146613 BFGS: 28 12:16:29 -1.890989 0.147887 BFGS: 29 12:16:29 -1.894373 0.143391 BFGS: 30 12:16:29 -1.897791 0.133773 BFGS: 31 12:16:29 -1.901281 0.119261 BFGS: 32 12:16:30 -1.904777 0.099831 BFGS: 33 12:16:30 -1.908024 0.075700 BFGS: 34 12:16:30 -1.910619 0.047404 BFGS: 35 12:16:30 -1.912082 0.017464 BFGS: 36 12:16:31 -1.912370 0.003833 BFGS: 37 12:16:31 -1.912394 0.003621 BFGS: 38 12:16:31 -1.912460 0.007412 BFGS: 39 12:16:32 -1.912566 0.008622 BFGS: 40 12:16:32 -1.912761 0.007526 BFGS: 41 12:16:32 -1.913065 0.007042 BFGS: 42 12:16:32 -1.913505 0.009628 BFGS: 43 12:16:33 -1.914130 0.011931 BFGS: 44 12:16:33 -1.914953 0.014855 BFGS: 45 12:16:33 -1.916000 0.018057 BFGS: 46 12:16:34 -1.917287 0.021556 BFGS: 47 12:16:34 -1.918824 0.025245 BFGS: 48 12:16:34 -1.920616 0.029025 BFGS: 49 12:16:34 -1.922659 0.032803 BFGS: 50 12:16:35 -1.924970 0.037120 BFGS: 51 12:16:35 -1.927518 0.040439 BFGS: 52 12:16:35 -1.930283 0.043782 BFGS: 53 12:16:36 -1.933234 0.046739 BFGS: 54 12:16:36 -1.936344 0.049299 BFGS: 55 12:16:36 -1.939584 0.051412 BFGS: 56 12:16:37 -1.942936 0.053002 BFGS: 57 12:16:37 -1.946380 0.055263 BFGS: 58 12:16:37 -1.949841 0.055522 BFGS: 59 12:16:37 -1.953277 0.055292 BFGS: 60 12:16:38 -1.956638 0.054362 BFGS: 61 12:16:38 -1.959913 0.053018 BFGS: 62 12:16:38 -1.963026 0.050868 BFGS: 63 12:16:39 -1.965919 0.047740 BFGS: 64 12:16:39 -1.968554 0.043793 BFGS: 65 12:16:39 -1.970889 0.039030 BFGS: 66 12:16:39 -1.972884 0.033450 BFGS: 67 12:16:40 -1.974504 0.027050 BFGS: 68 12:16:40 -1.975717 0.019823 BFGS: 69 12:16:40 -1.976502 0.012116 BFGS: 70 12:16:41 -1.976847 0.002976 BFGS: 71 12:16:41 -1.976862 0.001098 BFGS: 72 12:16:41 -1.976862 0.000527 BFGS: 73 12:16:42 -1.976862 0.000004 BFGS: 74 12:16:42 -1.976862 0.000000 BFGS: 75 12:16:42 -1.976862 0.000000 Minimization converged after 75 steps. Maximum force component: 1.608851480689105e-09 eV/Angstrom Maximum stress component: 4.183676949757827e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Hg', 'Hg'] basis = [[3.86643602e-34 0.00000000e+00 6.61778158e-01] [0.00000000e+00 0.00000000e+00 3.38221842e-01] [5.00000000e-01 5.00000000e-01 1.61778158e-01] [5.00000000e-01 5.00000000e-01 8.38221842e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[2.7554901554575664, -2.8324202634271562e-36, -4.534509935411027e-31], [-3.763713934628358e-36, 2.7554901554575775, 2.847495298760413e-16], [-1.0261601141883792e-30, 1.009509252607595e-15, 11.381244060448854]]) forces = [[-1.45057887e-40 1.42704125e-25 1.60885148e-09] [ 1.45057887e-40 -1.42704125e-25 -1.60885148e-09] [-1.45057887e-40 1.42704125e-25 1.60885148e-09] [ 1.45057887e-40 -1.42704125e-25 -1.60885148e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.18367695e-11 -4.18367695e-11 1.97452461e-11 -2.04087456e-26 -3.41438442e-41 4.74658114e-56] energy per atom = -0.3294770078173495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0