element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oP20_60_d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.108', '0.70741418', '0.72540799', '0.94957032', '0.89541294', '0.25601055', '0.029220584', '0.15255475', '0.38575726', '0.1043163'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O', 'O'] representative atom coordinates = [[0.89541294 0.25601055 0.02922058] [0. 0.94957032 0.25 ] [0.15255475 0.38575726 0.1043163 ]] spacegroup = 60 cell = [[7.108, 0, 0], [0, 5.0283, 0], [0, 0, 5.1562]] ========================================= Step Time Energy fmax BFGS: 0 14:54:46 -92.103726 1.050787 BFGS: 1 14:54:46 -92.267896 0.913157 BFGS: 2 14:54:46 -92.699096 0.791748 BFGS: 3 14:54:46 -92.953340 0.735858 BFGS: 4 14:54:46 -93.098968 0.696859 BFGS: 5 14:54:46 -93.215262 0.654483 BFGS: 6 14:54:46 -93.322896 0.641731 BFGS: 7 14:54:46 -93.432498 0.613037 BFGS: 8 14:54:46 -93.551292 0.650940 BFGS: 9 14:54:46 -93.674264 0.631136 BFGS: 10 14:54:46 -93.790629 0.558662 BFGS: 11 14:54:46 -93.884774 0.435095 BFGS: 12 14:54:46 -93.928401 0.577011 BFGS: 13 14:54:46 -93.945445 0.338244 BFGS: 14 14:54:46 -93.984697 0.309383 BFGS: 15 14:54:46 -94.028358 0.244865 BFGS: 16 14:54:46 -94.054473 0.511859 BFGS: 17 14:54:46 -94.091940 0.218571 BFGS: 18 14:54:47 -94.101939 0.228661 BFGS: 19 14:54:47 -94.124614 0.181113 BFGS: 20 14:54:47 -94.127802 0.163104 BFGS: 21 14:54:47 -94.131584 0.145708 BFGS: 22 14:54:47 -94.138598 0.122893 BFGS: 23 14:54:47 -94.146828 0.105399 BFGS: 24 14:54:47 -94.083403 1.515714 BFGS: 25 14:54:47 -94.152510 0.154122 BFGS: 26 14:54:47 -94.154649 0.120256 BFGS: 27 14:54:47 -94.157203 0.118536 BFGS: 28 14:54:47 -94.162430 0.161465 BFGS: 29 14:54:47 -94.163431 0.129633 BFGS: 30 14:54:47 -94.164683 0.126140 BFGS: 31 14:54:47 -94.169714 0.130908 BFGS: 32 14:54:47 -94.173983 0.104975 BFGS: 33 14:54:47 -94.178236 0.085803 BFGS: 34 14:54:47 -94.181917 0.057957 BFGS: 35 14:54:47 -94.183675 0.059901 BFGS: 36 14:54:47 -94.184523 0.040362 BFGS: 37 14:54:47 -94.184770 0.014995 BFGS: 38 14:54:47 -94.184857 0.013423 BFGS: 39 14:54:47 -94.184897 0.013755 BFGS: 40 14:54:47 -94.184942 0.016104 BFGS: 41 14:54:47 -94.184988 0.013311 BFGS: 42 14:54:47 -94.185029 0.009790 BFGS: 43 14:54:47 -94.185058 0.011037 BFGS: 44 14:54:47 -94.185072 0.010762 BFGS: 45 14:54:47 -94.185078 0.009687 BFGS: 46 14:54:47 -94.185083 0.008492 BFGS: 47 14:54:47 -94.185089 0.006723 BFGS: 48 14:54:47 -94.185099 0.009678 BFGS: 49 14:54:47 -94.185003 0.020974 BFGS: 50 14:54:47 -94.185118 0.010352 BFGS: 51 14:54:47 -94.185128 0.004138 BFGS: 52 14:54:47 -94.185138 0.005542 BFGS: 53 14:54:47 -94.185141 0.002115 BFGS: 54 14:54:47 -94.185142 0.003983 BFGS: 55 14:54:47 -94.185144 0.003227 BFGS: 56 14:54:47 -94.185147 0.001994 BFGS: 57 14:54:47 -94.185148 0.001178 BFGS: 58 14:54:47 -94.185148 0.000457 BFGS: 59 14:54:47 -94.185148 0.000088 BFGS: 60 14:54:47 -94.185148 0.000003 BFGS: 61 14:54:47 -94.185148 0.000002 BFGS: 62 14:54:47 -94.185148 0.000000 BFGS: 63 14:54:47 -94.185148 0.000000 BFGS: 64 14:54:47 -94.185148 0.000000 Minimization converged after 64 steps. Maximum force component: 3.3032979110847638e-09 eV/Angstrom Maximum stress component: 1.0034939464850163e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.70191611e-01 2.52257761e-01 9.91811614e-01] [6.29808389e-01 2.47742239e-01 4.91811614e-01] [1.29808389e-01 2.52257761e-01 5.08188386e-01] [3.70191611e-01 2.47742239e-01 8.18838627e-03] [1.29808389e-01 7.47742239e-01 8.18838627e-03] [3.70191611e-01 7.52257761e-01 5.08188386e-01] [8.70191611e-01 7.47742239e-01 4.91811614e-01] [6.29808389e-01 7.52257761e-01 9.91811614e-01] [9.62695710e-34 9.88119321e-01 2.50000000e-01] [5.00000000e-01 5.11880679e-01 7.50000000e-01] [0.00000000e+00 1.18806787e-02 7.50000000e-01] [5.00000000e-01 4.88119321e-01 2.50000000e-01] [1.28405142e-01 3.77641378e-01 1.27052169e-01] [3.71594858e-01 1.22358622e-01 6.27052169e-01] [8.71594858e-01 3.77641378e-01 3.72947831e-01] [6.28405142e-01 1.22358622e-01 8.72947831e-01] [8.71594858e-01 6.22358622e-01 8.72947831e-01] [6.28405142e-01 8.77641378e-01 3.72947831e-01] [1.28405142e-01 6.22358622e-01 6.27052169e-01] [3.71594858e-01 8.77641378e-01 1.27052169e-01]] cellpar = Cell([[7.447408273549224, -3.6242385467188866e-36, 0.0], [-1.3752401363436434e-35, 5.113809625479866, 0.0], [0.0, 0.0, 5.193020828979592]]) forces = [[ 3.17940137e-09 -1.34806598e-09 2.67181332e-09] [-3.17940137e-09 1.34806598e-09 2.67181332e-09] [-3.17940137e-09 -1.34806598e-09 -2.67181332e-09] [ 3.17940137e-09 1.34806598e-09 -2.67181332e-09] [-3.17940137e-09 1.34806598e-09 -2.67181332e-09] [ 3.17940137e-09 -1.34806598e-09 -2.67181332e-09] [ 3.17940137e-09 1.34806598e-09 2.67181332e-09] [-3.17940137e-09 -1.34806598e-09 2.67181332e-09] [ 8.20824238e-45 -3.05222250e-09 0.00000000e+00] [-3.67185577e-31 3.05222250e-09 0.00000000e+00] [-8.20824238e-45 3.05222250e-09 0.00000000e+00] [ 3.67185577e-31 -3.05222250e-09 1.28017847e-31] [-1.68883680e-09 1.95050213e-09 3.30329791e-09] [ 1.68883680e-09 -1.95050213e-09 3.30329791e-09] [ 1.68883680e-09 1.95050213e-09 -3.30329791e-09] [-1.68883680e-09 -1.95050213e-09 -3.30329791e-09] [ 1.68883680e-09 -1.95050213e-09 -3.30329791e-09] [-1.68883680e-09 1.95050213e-09 -3.30329791e-09] [-1.68883680e-09 -1.95050213e-09 3.30329791e-09] [ 1.68883680e-09 1.95050213e-09 3.30329791e-09]] stress = [-4.36549675e-11 -1.00349395e-10 4.28928670e-12 0.00000000e+00 0.00000000e+00 9.84125286e-48] energy per atom = -4.709257406287678 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0