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 16:07:00 -249.906943 11.6742 BFGS: 1 16:07:01 -252.423160 11.3655 BFGS: 2 16:07:01 -254.145300 11.0703 BFGS: 3 16:07:02 -255.707818 10.7752 BFGS: 4 16:07:03 -257.183915 10.4810 BFGS: 5 16:07:04 -258.598476 10.1887 BFGS: 6 16:07:04 -259.960013 9.8826 BFGS: 7 16:07:05 -261.270295 9.5665 BFGS: 8 16:07:06 -262.528454 9.2379 BFGS: 9 16:07:06 -263.732309 8.8947 BFGS: 10 16:07:07 -264.880213 8.5385 BFGS: 11 16:07:08 -265.970660 8.1659 BFGS: 12 16:07:09 -266.998884 7.7704 BFGS: 13 16:07:10 -267.961872 7.3546 BFGS: 14 16:07:11 -268.857716 6.9256 BFGS: 15 16:07:11 -269.684834 6.4754 BFGS: 16 16:07:12 -270.441860 6.0061 BFGS: 17 16:07:12 -271.127456 5.5156 BFGS: 18 16:07:13 -271.741542 5.0107 BFGS: 19 16:07:14 -272.283376 4.4851 BFGS: 20 16:07:15 -272.754241 3.9461 BFGS: 21 16:07:15 -273.153386 3.3876 BFGS: 22 16:07:16 -273.485581 2.8253 BFGS: 23 16:07:17 -273.750952 2.2462 BFGS: 24 16:07:17 -273.953791 1.6746 BFGS: 25 16:07:17 -274.099400 1.1083 BFGS: 26 16:07:18 -274.197240 1.0486 BFGS: 27 16:07:18 -274.260552 1.4397 BFGS: 28 16:07:19 -274.311935 1.6921 BFGS: 29 16:07:19 -274.363759 1.7522 BFGS: 30 16:07:20 -274.414809 1.6930 BFGS: 31 16:07:21 -274.466387 1.5396 BFGS: 32 16:07:22 -274.516238 1.3409 BFGS: 33 16:07:22 -274.561358 1.0963 BFGS: 34 16:07:23 -274.599184 0.8328 BFGS: 35 16:07:23 -274.627104 0.5462 BFGS: 36 16:07:24 -274.643700 0.2479 BFGS: 37 16:07:25 -274.647740 0.0290 BFGS: 38 16:07:25 -274.647762 0.0145 BFGS: 39 16:07:26 -274.647768 0.0011 BFGS: 40 16:07:26 -274.647768 0.0006 BFGS: 41 16:07:27 -274.647768 0.0003 BFGS: 42 16:07:28 -274.647768 0.0000 BFGS: 43 16:07:29 -274.647768 0.0000 BFGS: 44 16:07:29 -274.647768 0.0000 BFGS: 45 16:07:30 -274.647768 0.0000 BFGS: 46 16:07:30 -274.647768 0.0000 BFGS: 47 16:07:30 -274.647768 0.0000 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