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 18:11:51 -1.201839 0.2993 BFGS: 1 18:11:51 -1.205453 0.3003 BFGS: 2 18:11:51 -1.248099 0.3086 BFGS: 3 18:11:51 -1.291398 0.3163 BFGS: 4 18:11:51 -1.335166 0.3231 BFGS: 5 18:11:51 -1.379201 0.3290 BFGS: 6 18:11:51 -1.423263 0.3345 BFGS: 7 18:11:51 -1.467108 0.3376 BFGS: 8 18:11:51 -1.510303 0.3389 BFGS: 9 18:11:51 -1.552437 0.3379 BFGS: 10 18:11:51 -1.593052 0.3346 BFGS: 11 18:11:51 -1.631678 0.3281 BFGS: 12 18:11:51 -1.667736 0.3174 BFGS: 13 18:11:51 -1.700562 0.3020 BFGS: 14 18:11:51 -1.729433 0.2813 BFGS: 15 18:11:51 -1.753671 0.2544 BFGS: 16 18:11:51 -1.772712 0.2211 BFGS: 17 18:11:51 -1.786272 0.2435 BFGS: 18 18:11:51 -1.794870 0.3222 BFGS: 19 18:11:51 -1.801177 0.3773 BFGS: 20 18:11:51 -1.811637 0.4054 BFGS: 21 18:11:51 -1.829235 0.3941 BFGS: 22 18:11:51 -1.847498 0.3471 BFGS: 23 18:11:51 -1.860808 0.2929 BFGS: 24 18:11:51 -1.870682 0.2408 BFGS: 25 18:11:51 -1.877883 0.1947 BFGS: 26 18:11:51 -1.883209 0.1551 BFGS: 27 18:11:51 -1.887397 0.1466 BFGS: 28 18:11:51 -1.890989 0.1479 BFGS: 29 18:11:51 -1.894373 0.1434 BFGS: 30 18:11:51 -1.897791 0.1338 BFGS: 31 18:11:51 -1.901281 0.1193 BFGS: 32 18:11:51 -1.904777 0.0998 BFGS: 33 18:11:51 -1.908024 0.0757 BFGS: 34 18:11:52 -1.910619 0.0474 BFGS: 35 18:11:52 -1.912082 0.0175 BFGS: 36 18:11:52 -1.912370 0.0038 BFGS: 37 18:11:52 -1.912394 0.0036 BFGS: 38 18:11:52 -1.912460 0.0074 BFGS: 39 18:11:52 -1.912566 0.0086 BFGS: 40 18:11:52 -1.912761 0.0075 BFGS: 41 18:11:52 -1.913065 0.0070 BFGS: 42 18:11:52 -1.913505 0.0096 BFGS: 43 18:11:52 -1.914130 0.0119 BFGS: 44 18:11:52 -1.914953 0.0149 BFGS: 45 18:11:52 -1.916000 0.0181 BFGS: 46 18:11:52 -1.917287 0.0216 BFGS: 47 18:11:52 -1.918824 0.0252 BFGS: 48 18:11:52 -1.920616 0.0290 BFGS: 49 18:11:52 -1.922659 0.0328 BFGS: 50 18:11:52 -1.924970 0.0371 BFGS: 51 18:11:52 -1.927518 0.0404 BFGS: 52 18:11:52 -1.930283 0.0438 BFGS: 53 18:11:52 -1.933234 0.0467 BFGS: 54 18:11:52 -1.936344 0.0493 BFGS: 55 18:11:52 -1.939584 0.0514 BFGS: 56 18:11:52 -1.942936 0.0530 BFGS: 57 18:11:52 -1.946380 0.0553 BFGS: 58 18:11:52 -1.949841 0.0555 BFGS: 59 18:11:52 -1.953277 0.0553 BFGS: 60 18:11:52 -1.956638 0.0544 BFGS: 61 18:11:52 -1.959913 0.0530 BFGS: 62 18:11:52 -1.963026 0.0509 BFGS: 63 18:11:52 -1.965919 0.0477 BFGS: 64 18:11:52 -1.968554 0.0438 BFGS: 65 18:11:52 -1.970889 0.0390 BFGS: 66 18:11:52 -1.972884 0.0335 BFGS: 67 18:11:52 -1.974504 0.0270 BFGS: 68 18:11:52 -1.975717 0.0198 BFGS: 69 18:11:52 -1.976502 0.0121 BFGS: 70 18:11:52 -1.976847 0.0030 BFGS: 71 18:11:52 -1.976862 0.0011 BFGS: 72 18:11:52 -1.976862 0.0005 BFGS: 73 18:11:52 -1.976862 0.0000 BFGS: 74 18:11:52 -1.976862 0.0000 BFGS: 75 18:11:52 -1.976862 0.0000 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