element(s): ['Cd', 'Hg'] AFLOW prototype label: AB2_tI6_139_a_e 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: ['4.0719', '2.191876', '0.66702971'] 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. ] [0. 0. 0.66702971]] spacegroup = 139 cell = [[4.0719, 0, 0], [0, 4.0719, 0], [0, 0, 8.9251]] ========================================= Step Time Energy fmax BFGS: 0 12:12:37 -1.032769 0.282534 BFGS: 1 12:12:37 -1.036060 0.282923 BFGS: 2 12:12:37 -1.077543 0.287222 BFGS: 3 12:12:37 -1.120296 0.295673 BFGS: 4 12:12:37 -1.164309 0.306785 BFGS: 5 12:12:37 -1.209529 0.317611 BFGS: 6 12:12:37 -1.255880 0.327975 BFGS: 7 12:12:37 -1.303256 0.338094 BFGS: 8 12:12:37 -1.351445 0.347527 BFGS: 9 12:12:37 -1.400280 0.356909 BFGS: 10 12:12:38 -1.449535 0.364754 BFGS: 11 12:12:38 -1.497828 0.371011 BFGS: 12 12:12:38 -1.544583 0.375529 BFGS: 13 12:12:38 -1.589260 0.378752 BFGS: 14 12:12:38 -1.631134 0.379214 BFGS: 15 12:12:38 -1.669565 0.376767 BFGS: 16 12:12:38 -1.703992 0.370968 BFGS: 17 12:12:38 -1.733982 0.361407 BFGS: 18 12:12:38 -1.759485 0.347200 BFGS: 19 12:12:38 -1.781204 0.325404 BFGS: 20 12:12:38 -1.798255 0.403624 BFGS: 21 12:12:38 -1.811485 0.512801 BFGS: 22 12:12:38 -1.820981 0.615879 BFGS: 23 12:12:38 -1.826787 0.693500 BFGS: 24 12:12:38 -1.830065 0.747775 BFGS: 25 12:12:38 -1.833696 0.781396 BFGS: 26 12:12:38 -1.841232 0.811292 BFGS: 27 12:12:38 -1.848196 0.793715 BFGS: 28 12:12:38 -1.851963 0.746206 BFGS: 29 12:12:38 -1.853091 0.717267 BFGS: 30 12:12:38 -1.853613 0.691297 BFGS: 31 12:12:38 -1.853785 0.681841 BFGS: 32 12:12:38 -1.853995 0.665705 BFGS: 33 12:12:38 -1.854138 0.658668 BFGS: 34 12:12:38 -1.854803 0.637121 BFGS: 35 12:12:38 -1.856243 0.606533 BFGS: 36 12:12:38 -1.860102 0.550990 BFGS: 37 12:12:38 -1.869103 0.461205 BFGS: 38 12:12:38 -1.883017 0.373361 BFGS: 39 12:12:38 -1.900575 0.300554 BFGS: 40 12:12:38 -1.921185 0.240344 BFGS: 41 12:12:38 -1.943827 0.205568 BFGS: 42 12:12:38 -1.967219 0.186943 BFGS: 43 12:12:38 -1.989696 0.160905 BFGS: 44 12:12:38 -2.009089 0.125278 BFGS: 45 12:12:38 -2.023494 0.078651 BFGS: 46 12:12:38 -2.030885 0.051871 BFGS: 47 12:12:38 -2.033327 0.040822 BFGS: 48 12:12:38 -2.034189 0.029998 BFGS: 49 12:12:38 -2.035125 0.016533 BFGS: 50 12:12:38 -2.035688 0.006459 BFGS: 51 12:12:38 -2.035825 0.001061 BFGS: 52 12:12:38 -2.035831 0.001106 BFGS: 53 12:12:38 -2.035833 0.000532 BFGS: 54 12:12:38 -2.035833 0.000092 BFGS: 55 12:12:38 -2.035833 0.000012 BFGS: 56 12:12:38 -2.035833 0.000001 BFGS: 57 12:12:38 -2.035833 0.000000 BFGS: 58 12:12:38 -2.035833 0.000000 BFGS: 59 12:12:38 -2.035833 0.000000 Minimization converged after 59 steps. Maximum force component: 1.930904546311914e-09 eV/Angstrom Maximum stress component: 1.8730919309794146e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Hg', 'Hg', 'Hg', 'Hg'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0. 0.6739041] [0. 0. 0.3260959] [0.5 0.5 0.1739041] [0.5 0.5 0.8260959]] cellpar = Cell([[3.058158174633487, 1.0123437492413905e-35, 1.1966153791646299e-31], [7.549923974960122e-36, 3.058158174633485, 3.4201774693688e-17], [7.293854750186586e-32, 6.458619606463854e-17, 8.631181756842329]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.63172758e-41 1.44487491e-26 1.93090455e-09] [-1.63172758e-41 -1.44487491e-26 -1.93090455e-09] [ 1.63172758e-41 1.44487491e-26 1.93090455e-09] [-1.63172758e-41 -1.44487491e-26 -1.93090455e-09]] stress = [ 1.87309193e-10 1.87309193e-10 1.39065020e-10 1.07973580e-25 -1.45928545e-34 -6.19270690e-50] energy per atom = -0.3393054900910875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0