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 13:30:17 -153.400894 12.717718 BFGS: 1 13:30:17 -155.280758 12.441445 BFGS: 2 13:30:17 -156.925859 12.110760 BFGS: 3 13:30:17 -158.446518 11.759892 BFGS: 4 13:30:17 -159.855874 11.370352 BFGS: 5 13:30:17 -161.166866 10.981256 BFGS: 6 13:30:17 -162.377320 10.547582 BFGS: 7 13:30:17 -163.495453 10.091974 BFGS: 8 13:30:17 -164.515706 9.595217 BFGS: 9 13:30:17 -165.443460 9.088557 BFGS: 10 13:30:17 -166.275799 8.536104 BFGS: 11 13:30:17 -167.021987 8.014410 BFGS: 12 13:30:17 -167.676822 7.411429 BFGS: 13 13:30:17 -168.258094 6.901052 BFGS: 14 13:30:17 -168.760782 6.286774 BFGS: 15 13:30:17 -169.197902 5.758545 BFGS: 16 13:30:17 -169.570279 5.189897 BFGS: 17 13:30:17 -169.889862 4.684693 BFGS: 18 13:30:17 -170.164201 4.194857 BFGS: 19 13:30:17 -170.403535 3.735011 BFGS: 20 13:30:17 -170.613801 3.293449 BFGS: 21 13:30:17 -170.802458 2.903798 BFGS: 22 13:30:18 -170.974201 2.526755 BFGS: 23 13:30:18 -171.132862 2.171263 BFGS: 24 13:30:18 -171.280967 1.884175 BFGS: 25 13:30:18 -171.420642 2.169208 BFGS: 26 13:30:18 -171.552759 2.399836 BFGS: 27 13:30:18 -171.677861 2.589369 BFGS: 28 13:30:18 -171.796736 2.730599 BFGS: 29 13:30:18 -171.908254 2.825250 BFGS: 30 13:30:18 -172.013266 2.861519 BFGS: 31 13:30:18 -172.109849 2.852968 BFGS: 32 13:30:18 -172.200110 2.777339 BFGS: 33 13:30:18 -172.283191 2.642537 BFGS: 34 13:30:18 -172.361801 2.429205 BFGS: 35 13:30:18 -172.438445 2.230491 BFGS: 36 13:30:18 -172.516591 1.758350 BFGS: 37 13:30:18 -172.581382 1.202220 BFGS: 38 13:30:18 -172.616476 0.571718 BFGS: 39 13:30:18 -172.625428 0.316579 BFGS: 40 13:30:18 -172.626871 0.076968 BFGS: 41 13:30:18 -172.626963 0.020241 BFGS: 42 13:30:18 -172.626973 0.010214 BFGS: 43 13:30:18 -172.626977 0.007747 BFGS: 44 13:30:18 -172.626983 0.005124 BFGS: 45 13:30:18 -172.626984 0.003217 BFGS: 46 13:30:19 -172.626986 0.001150 BFGS: 47 13:30:19 -172.626986 0.000309 BFGS: 48 13:30:19 -172.626986 0.000040 BFGS: 49 13:30:19 -172.626986 0.000012 BFGS: 50 13:30:19 -172.626986 0.000002 BFGS: 51 13:30:19 -172.626986 0.000000 BFGS: 52 13:30:19 -172.626986 0.000000 BFGS: 53 13:30:19 -172.626986 0.000000 Minimization converged after 53 steps. Maximum force component: 4.130503984479181e-09 eV/Angstrom Maximum stress component: 5.2083576390457314e-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, 1.9251124640643468e-36, 0.0], [6.823116733538439e-36, 2.5212431887378455, 0.0], [0.0, 0.0, 7.039524394155057]]) forces = [[-1.36897947e-09 -1.98891018e-30 2.28820722e-09] [ 1.36897947e-09 1.98891018e-30 2.28820722e-09] [ 1.36897947e-09 4.60395963e-46 -2.28820722e-09] [-1.36897947e-09 -1.98891018e-30 -2.28820722e-09] [-2.25759388e-10 -7.59242291e-47 4.13050398e-09] [ 2.25759388e-10 -1.98891018e-30 4.13050398e-09] [ 2.25759388e-10 -7.95564074e-30 -4.13050398e-09] [-2.25759388e-10 3.97782037e-30 -4.13050398e-09] [-1.15059103e-09 -1.19334611e-29 -1.78751453e-09] [ 1.15059103e-09 -7.95564074e-30 -1.78751453e-09] [ 1.15059103e-09 -3.97782037e-30 1.78751453e-09] [-1.15059103e-09 7.95564074e-30 1.78751453e-09]] stress = [ 1.32355283e-11 -1.18407602e-11 -5.20835764e-11 0.00000000e+00 0.00000000e+00 -1.36648280e-32] energy per atom = -14.385582134723599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0