element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 11:25:38 -249.906943 11.674185 BFGS: 1 11:25:38 -252.423160 11.365542 BFGS: 2 11:25:38 -254.145300 11.070297 BFGS: 3 11:25:38 -255.707818 10.775157 BFGS: 4 11:25:38 -257.183915 10.481040 BFGS: 5 11:25:38 -258.598476 10.188740 BFGS: 6 11:25:38 -259.960013 9.882633 BFGS: 7 11:25:38 -261.270295 9.566478 BFGS: 8 11:25:38 -262.528454 9.237938 BFGS: 9 11:25:38 -263.732309 8.894715 BFGS: 10 11:25:38 -264.880213 8.538453 BFGS: 11 11:25:38 -265.970660 8.165881 BFGS: 12 11:25:39 -266.998884 7.770439 BFGS: 13 11:25:39 -267.961872 7.354599 BFGS: 14 11:25:39 -268.857716 6.925611 BFGS: 15 11:25:39 -269.684834 6.475383 BFGS: 16 11:25:39 -270.441860 6.006106 BFGS: 17 11:25:39 -271.127456 5.515573 BFGS: 18 11:25:39 -271.741542 5.010697 BFGS: 19 11:25:39 -272.283376 4.485120 BFGS: 20 11:25:39 -272.754241 3.946055 BFGS: 21 11:25:39 -273.153386 3.387565 BFGS: 22 11:25:39 -273.485581 2.825343 BFGS: 23 11:25:39 -273.750952 2.246237 BFGS: 24 11:25:40 -273.953791 1.674627 BFGS: 25 11:25:40 -274.099400 1.108267 BFGS: 26 11:25:40 -274.197240 1.048650 BFGS: 27 11:25:40 -274.260552 1.439698 BFGS: 28 11:25:40 -274.311935 1.692119 BFGS: 29 11:25:40 -274.363759 1.752151 BFGS: 30 11:25:40 -274.414809 1.692962 BFGS: 31 11:25:41 -274.466387 1.539596 BFGS: 32 11:25:41 -274.516238 1.340946 BFGS: 33 11:25:41 -274.561358 1.096345 BFGS: 34 11:25:41 -274.599184 0.832819 BFGS: 35 11:25:41 -274.627104 0.546167 BFGS: 36 11:25:42 -274.643700 0.247950 BFGS: 37 11:25:42 -274.647740 0.028978 BFGS: 38 11:25:42 -274.647762 0.014463 BFGS: 39 11:25:42 -274.647768 0.001135 BFGS: 40 11:25:42 -274.647768 0.000629 BFGS: 41 11:25:42 -274.647768 0.000275 BFGS: 42 11:25:42 -274.647768 0.000039 BFGS: 43 11:25:43 -274.647768 0.000015 BFGS: 44 11:25:43 -274.647768 0.000000 BFGS: 45 11:25:43 -274.647768 0.000000 BFGS: 46 11:25:43 -274.647768 0.000000 BFGS: 47 11:25:43 -274.647768 0.000000 Minimization converged after 47 steps. Maximum force component: 3.330986288366997e-09 eV/Angstrom Maximum stress component: 9.465225249487666e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.19352914 0.80647086 0.68082842] [0.19352914 0.38705827 0.68082842] [0.61294173 0.80647086 0.68082842] [0.80647086 0.19352914 0.18082842] [0.80647086 0.61294173 0.18082842] [0.38705827 0.19352914 0.18082842] [0.33333333 0.66666667 0.93541501] [0.66666667 0.33333333 0.43541501] [0.54119481 0.45880519 0.88858045] [0.54119481 0.08238961 0.88858045] [0.91761039 0.45880519 0.88858045] [0.45880519 0.54119481 0.38858045] [0.45880519 0.91761039 0.38858045] [0.08238961 0.54119481 0.38858045] [0.12300813 0.87699187 0.10036131] [0.12300813 0.24601626 0.10036131] [0.75398374 0.87699187 0.10036131] [0.87699187 0.12300813 0.60036131] [0.87699187 0.75398374 0.60036131] [0.24601626 0.12300813 0.60036131]] cellpar = Cell([[6.809204182890288, 2.0878118914534235e-17, 5.681483782762263e-37], [-3.404602091445144, 5.896943801938245, -3.794411716435629e-36], [-1.7975810592423464e-37, 1.3651221533119787e-36, 4.449015912775505]]) forces = [[ 1.76216919e-09 -1.01738885e-09 -1.11617125e-09] [-5.78848888e-26 2.03477771e-09 -1.11617125e-09] [-1.76216919e-09 -1.01738885e-09 -1.11617125e-09] [-1.76216919e-09 1.01738885e-09 -1.11617125e-09] [ 5.78848888e-26 -2.03477771e-09 -1.11617125e-09] [ 1.76216919e-09 1.01738885e-09 -1.11617125e-09] [ 5.03579529e-31 -8.72225330e-31 1.93751242e-10] [-1.79050499e-30 5.39600488e-47 1.93751242e-10] [ 1.38145961e-09 -7.97586077e-10 3.33098629e-09] [ 5.42804693e-27 1.59517215e-09 3.33098629e-09] [-1.38145961e-09 -7.97586077e-10 3.33098629e-09] [-1.38145961e-09 7.97586077e-10 3.33098629e-09] [-1.81441850e-25 -1.59517215e-09 3.33098629e-09] [ 1.38145961e-09 7.97586077e-10 3.33098629e-09] [-1.85224296e-10 1.06939297e-10 -2.27939952e-09] [-4.02903042e-26 -2.13878595e-10 -2.27939952e-09] [ 1.85224296e-10 1.06939297e-10 -2.27939952e-09] [ 1.85224296e-10 -1.06939297e-10 -2.27939952e-09] [ 1.82885789e-26 2.13878595e-10 -2.27939952e-09] [-1.85224296e-10 -1.06939297e-10 -2.27939952e-09]] stress = [-1.97434034e-11 -1.97434034e-11 9.46522525e-11 1.00227808e-32 1.73599655e-32 -2.10781346e-27] energy per atom = -13.732388391339464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0