element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7358', '0.51555145', '1.279281', '0.8026762', '0.1703805', '0.16541283', '0.04518592', '0.49285668', '0.81631433'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.8026762 0.25 0.1703805 ] [0.16541283 0.25 0.04518592] [0.49285668 0.25 0.81631433]] spacegroup = 62 cell = [[5.7358, 0, 0], [0, 2.9571, 0], [0, 0, 7.3377]] ========================================= Step Time Energy fmax BFGS: 0 13:37:01 -153.400894 12.7177 BFGS: 1 13:37:01 -155.280758 12.4414 BFGS: 2 13:37:01 -156.925859 12.1108 BFGS: 3 13:37:01 -158.446518 11.7599 BFGS: 4 13:37:01 -159.855874 11.3704 BFGS: 5 13:37:01 -161.166866 10.9813 BFGS: 6 13:37:01 -162.377320 10.5476 BFGS: 7 13:37:01 -163.495453 10.0920 BFGS: 8 13:37:01 -164.515706 9.5952 BFGS: 9 13:37:01 -165.443460 9.0886 BFGS: 10 13:37:01 -166.275799 8.5361 BFGS: 11 13:37:01 -167.021987 8.0144 BFGS: 12 13:37:01 -167.676822 7.4114 BFGS: 13 13:37:01 -168.258094 6.9011 BFGS: 14 13:37:01 -168.760782 6.2868 BFGS: 15 13:37:01 -169.197902 5.7585 BFGS: 16 13:37:01 -169.570279 5.1899 BFGS: 17 13:37:01 -169.889862 4.6847 BFGS: 18 13:37:01 -170.164201 4.1949 BFGS: 19 13:37:01 -170.403535 3.7350 BFGS: 20 13:37:01 -170.613801 3.2934 BFGS: 21 13:37:01 -170.802458 2.9038 BFGS: 22 13:37:01 -170.974201 2.5268 BFGS: 23 13:37:01 -171.132862 2.1713 BFGS: 24 13:37:01 -171.280967 1.8842 BFGS: 25 13:37:01 -171.420642 2.1692 BFGS: 26 13:37:01 -171.552759 2.3998 BFGS: 27 13:37:01 -171.677861 2.5894 BFGS: 28 13:37:01 -171.796736 2.7306 BFGS: 29 13:37:01 -171.908254 2.8253 BFGS: 30 13:37:02 -172.013266 2.8615 BFGS: 31 13:37:02 -172.109849 2.8530 BFGS: 32 13:37:02 -172.200110 2.7773 BFGS: 33 13:37:02 -172.283191 2.6425 BFGS: 34 13:37:02 -172.361801 2.4292 BFGS: 35 13:37:02 -172.438445 2.2305 BFGS: 36 13:37:02 -172.516591 1.7584 BFGS: 37 13:37:02 -172.581382 1.2022 BFGS: 38 13:37:02 -172.616476 0.5717 BFGS: 39 13:37:02 -172.625428 0.3166 BFGS: 40 13:37:02 -172.626871 0.0770 BFGS: 41 13:37:02 -172.626963 0.0202 BFGS: 42 13:37:02 -172.626973 0.0102 BFGS: 43 13:37:02 -172.626977 0.0077 BFGS: 44 13:37:02 -172.626983 0.0051 BFGS: 45 13:37:02 -172.626984 0.0032 BFGS: 46 13:37:02 -172.626986 0.0012 BFGS: 47 13:37:02 -172.626986 0.0003 BFGS: 48 13:37:02 -172.626986 0.0000 BFGS: 49 13:37:02 -172.626986 0.0000 BFGS: 50 13:37:02 -172.626986 0.0000 BFGS: 51 13:37:02 -172.626986 0.0000 BFGS: 52 13:37:02 -172.626986 0.0000 BFGS: 53 13:37:02 -172.626986 0.0000 Minimization converged after 53 steps. Maximum force component: 4.130549261005849e-09 eV/Angstrom Maximum stress component: 5.207644489567806e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.81105936 0.25 0.16865633] [0.68894064 0.75 0.66865633] [0.18894064 0.75 0.83134367] [0.31105936 0.25 0.33134367] [0.16354818 0.25 0.06257467] [0.33645182 0.75 0.56257467] [0.83645182 0.75 0.93742533] [0.66354818 0.25 0.43742533] [0.4853424 0.25 0.8366985 ] [0.0146576 0.75 0.3366985 ] [0.5146576 0.75 0.1633015 ] [0.9853424 0.25 0.6633015 ]] cellpar = Cell([[5.724288766008787, 1.7044441034017434e-35, 0.0], [-3.942128913609272e-36, 2.521243188737845, 0.0], [0.0, 0.0, 7.039524394155059]]) forces = [[-1.36898589e-09 1.98891018e-30 2.28819183e-09] [ 1.36898589e-09 -3.97782037e-30 2.28819183e-09] [ 1.36898589e-09 -1.98891018e-30 -2.28819183e-09] [-1.36898589e-09 -4.07624426e-45 -2.28819183e-09] [-2.25765275e-10 -6.72230747e-46 4.13054926e-09] [ 2.25765275e-10 3.97782037e-30 4.13054926e-09] [ 2.25765275e-10 -1.98891018e-30 -4.13054926e-09] [-2.25765275e-10 -3.97782037e-30 -4.13054926e-09] [-1.15062696e-09 3.97782037e-30 -1.78759189e-09] [ 1.15062696e-09 1.98891018e-30 -1.78759189e-09] [ 1.15062696e-09 -3.97782037e-30 1.78759189e-09] [-1.15062696e-09 -5.96673055e-30 1.78759189e-09]] stress = [ 1.32329104e-11 -1.18393850e-11 -5.20764449e-11 0.00000000e+00 0.00000000e+00 -4.27025876e-34] energy per atom = -14.385582134723604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0