element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_216_abe_2e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1148', '0.35835843', '0.12738596', '0.60893245'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.35835843 0.35835843 0.35835843] [0.12738596 0.12738596 0.12738596] [0.60893245 0.60893245 0.60893245]] spacegroup = 216 cell = [[9.1148, 0, 0], [0, 9.1148, 0], [0, 0, 9.1148]] ========================================= Step Time Energy fmax BFGS: 0 08:56:04 -236.359242 1.832593 BFGS: 1 08:56:05 -237.883637 1.198726 BFGS: 2 08:56:05 -239.663229 0.704272 BFGS: 3 08:56:05 -239.959401 0.544577 BFGS: 4 08:56:05 -240.122453 0.543048 BFGS: 5 08:56:05 -240.312632 0.383006 BFGS: 6 08:56:05 -240.351843 0.381901 BFGS: 7 08:56:05 -240.373331 0.387164 BFGS: 8 08:56:05 -240.403519 0.400026 BFGS: 9 08:56:05 -240.448802 0.421640 BFGS: 10 08:56:05 -240.490430 0.436269 BFGS: 11 08:56:05 -240.532026 0.443601 BFGS: 12 08:56:05 -240.573549 0.445042 BFGS: 13 08:56:05 -240.615206 0.442369 BFGS: 14 08:56:05 -240.657267 0.436895 BFGS: 15 08:56:05 -240.699821 0.429440 BFGS: 16 08:56:06 -240.742802 0.420513 BFGS: 17 08:56:06 -240.786062 0.410449 BFGS: 18 08:56:06 -240.829411 0.399482 BFGS: 19 08:56:06 -240.872646 0.387785 BFGS: 20 08:56:06 -240.915557 0.375494 BFGS: 21 08:56:06 -240.957942 0.362719 BFGS: 22 08:56:06 -240.999609 0.349551 BFGS: 23 08:56:06 -241.040382 0.336068 BFGS: 24 08:56:06 -241.080102 0.322335 BFGS: 25 08:56:06 -241.118627 0.308410 BFGS: 26 08:56:06 -241.155835 0.294340 BFGS: 27 08:56:06 -241.191622 0.280167 BFGS: 28 08:56:07 -241.225899 0.265925 BFGS: 29 08:56:07 -241.258594 0.251646 BFGS: 30 08:56:07 -241.289650 0.237355 BFGS: 31 08:56:07 -241.319020 0.223073 BFGS: 32 08:56:07 -241.346668 0.208819 BFGS: 33 08:56:07 -241.372568 0.194608 BFGS: 34 08:56:08 -241.396702 0.180455 BFGS: 35 08:56:08 -241.419058 0.166369 BFGS: 36 08:56:09 -241.439630 0.152362 BFGS: 37 08:56:09 -241.458416 0.138440 BFGS: 38 08:56:10 -241.475419 0.124611 BFGS: 39 08:56:10 -241.490644 0.110881 BFGS: 40 08:56:11 -241.504101 0.097256 BFGS: 41 08:56:11 -241.515800 0.083739 BFGS: 42 08:56:12 -241.525756 0.070336 BFGS: 43 08:56:12 -241.533983 0.057052 BFGS: 44 08:56:12 -241.540497 0.043890 BFGS: 45 08:56:13 -241.545318 0.030858 BFGS: 46 08:56:13 -241.548466 0.017966 BFGS: 47 08:56:13 -241.549965 0.005234 BFGS: 48 08:56:13 -241.550111 0.001398 BFGS: 49 08:56:13 -241.550111 0.001226 BFGS: 50 08:56:13 -241.550112 0.000149 BFGS: 51 08:56:14 -241.550112 0.000038 BFGS: 52 08:56:14 -241.550112 0.000006 BFGS: 53 08:56:14 -241.550112 0.000001 BFGS: 54 08:56:14 -241.550112 0.000000 BFGS: 55 08:56:14 -241.550112 0.000000 Minimization converged after 55 steps. Maximum force component: 3.171198693840985e-09 eV/Angstrom Maximum stress component: 1.7246184700258795e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 8.90321380e-34 0.00000000e+00] [8.98654576e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.77379992e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 8.14483327e-34] [8.98082067e-34 1.46606999e-33 5.00000000e-01] [3.53546220e-01 3.53546220e-01 3.53546220e-01] [6.46453780e-01 6.46453780e-01 3.53546220e-01] [6.46453780e-01 3.53546220e-01 6.46453780e-01] [3.53546220e-01 6.46453780e-01 6.46453780e-01] [3.53546220e-01 8.53546220e-01 8.53546220e-01] [6.46453780e-01 1.46453780e-01 8.53546220e-01] [6.46453780e-01 8.53546220e-01 1.46453780e-01] [3.53546220e-01 1.46453780e-01 1.46453780e-01] [8.53546220e-01 3.53546220e-01 8.53546220e-01] [1.46453780e-01 6.46453780e-01 8.53546220e-01] [1.46453780e-01 3.53546220e-01 1.46453780e-01] [8.53546220e-01 6.46453780e-01 1.46453780e-01] [8.53546220e-01 8.53546220e-01 3.53546220e-01] [1.46453780e-01 1.46453780e-01 3.53546220e-01] [1.46453780e-01 8.53546220e-01 6.46453780e-01] [8.53546220e-01 1.46453780e-01 6.46453780e-01] [1.41391110e-01 1.41391110e-01 1.41391110e-01] [8.58608890e-01 8.58608890e-01 1.41391110e-01] [8.58608890e-01 1.41391110e-01 8.58608890e-01] [1.41391110e-01 8.58608890e-01 8.58608890e-01] [1.41391110e-01 6.41391110e-01 6.41391110e-01] [8.58608890e-01 3.58608890e-01 6.41391110e-01] [8.58608890e-01 6.41391110e-01 3.58608890e-01] [1.41391110e-01 3.58608890e-01 3.58608890e-01] [6.41391110e-01 1.41391110e-01 6.41391110e-01] [3.58608890e-01 8.58608890e-01 6.41391110e-01] [3.58608890e-01 1.41391110e-01 3.58608890e-01] [6.41391110e-01 8.58608890e-01 3.58608890e-01] [6.41391110e-01 6.41391110e-01 1.41391110e-01] [3.58608890e-01 3.58608890e-01 1.41391110e-01] [3.58608890e-01 6.41391110e-01 8.58608890e-01] [6.41391110e-01 3.58608890e-01 8.58608890e-01] [6.11001631e-01 6.11001631e-01 6.11001631e-01] [3.88998369e-01 3.88998369e-01 6.11001631e-01] [3.88998369e-01 6.11001631e-01 3.88998369e-01] [6.11001631e-01 3.88998369e-01 3.88998369e-01] [6.11001631e-01 1.11001631e-01 1.11001631e-01] [3.88998369e-01 8.88998369e-01 1.11001631e-01] [3.88998369e-01 1.11001631e-01 8.88998369e-01] [6.11001631e-01 8.88998369e-01 8.88998369e-01] [1.11001631e-01 6.11001631e-01 1.11001631e-01] [8.88998369e-01 3.88998369e-01 1.11001631e-01] [8.88998369e-01 6.11001631e-01 8.88998369e-01] [1.11001631e-01 3.88998369e-01 8.88998369e-01] [1.11001631e-01 1.11001631e-01 6.11001631e-01] [8.88998369e-01 8.88998369e-01 6.11001631e-01] [8.88998369e-01 1.11001631e-01 3.88998369e-01] [1.11001631e-01 8.88998369e-01 3.88998369e-01]] cellpar = Cell([[9.458413111309731, 4.293395323330308e-33, -1.8980214226471594e-32], [-4.017097984286997e-33, 9.458413111309731, -1.7534657029435147e-17], [2.1824173291874974e-32, -1.7534657029435236e-17, 9.458413111309731]]) forces = [[ 6.07208035e-34 2.75625954e-67 -1.21848543e-66] [ 2.42883214e-33 2.42883214e-33 2.42883214e-33] [ 1.12084877e-65 -9.00547228e-51 4.85766428e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.88613142e-32 3.88613142e-32 3.88613142e-32] [ 8.96679016e-65 -7.20437782e-50 3.88613142e-32] [-6.60194073e-65 1.55445257e-31 -2.88175113e-49] [ 1.68456705e-09 1.68456705e-09 1.68456705e-09] [-1.68456705e-09 -1.68456705e-09 1.68456705e-09] [-1.68456705e-09 1.68456705e-09 -1.68456705e-09] [ 1.68456705e-09 -1.68456705e-09 -1.68456705e-09] [ 1.68456705e-09 1.68456705e-09 1.68456705e-09] [-1.68456705e-09 -1.68456705e-09 1.68456705e-09] [-1.68456705e-09 1.68456705e-09 -1.68456705e-09] [ 1.68456705e-09 -1.68456705e-09 -1.68456705e-09] [ 1.68456705e-09 1.68456705e-09 1.68456705e-09] [-1.68456705e-09 -1.68456705e-09 1.68456705e-09] [-1.68456705e-09 1.68456705e-09 -1.68456705e-09] [ 1.68456705e-09 -1.68456705e-09 -1.68456705e-09] [ 1.68456705e-09 1.68456705e-09 1.68456705e-09] [-1.68456705e-09 -1.68456705e-09 1.68456705e-09] [-1.68456705e-09 1.68456705e-09 -1.68456705e-09] [ 1.68456705e-09 -1.68456705e-09 -1.68456705e-09] [ 3.17119869e-09 3.17119869e-09 3.17119869e-09] [-3.17119869e-09 -3.17119869e-09 3.17119869e-09] [-3.17119869e-09 3.17119869e-09 -3.17119869e-09] [ 3.17119869e-09 -3.17119869e-09 -3.17119869e-09] [ 3.17119869e-09 3.17119869e-09 3.17119869e-09] [-3.17119869e-09 -3.17119869e-09 3.17119869e-09] [-3.17119869e-09 3.17119869e-09 -3.17119869e-09] [ 3.17119869e-09 -3.17119869e-09 -3.17119869e-09] [ 3.17119869e-09 3.17119869e-09 3.17119869e-09] [-3.17119869e-09 -3.17119869e-09 3.17119869e-09] [-3.17119869e-09 3.17119869e-09 -3.17119869e-09] [ 3.17119869e-09 -3.17119869e-09 -3.17119869e-09] [ 3.17119869e-09 3.17119869e-09 3.17119869e-09] [-3.17119869e-09 -3.17119869e-09 3.17119869e-09] [-3.17119869e-09 3.17119869e-09 -3.17119869e-09] [ 3.17119869e-09 -3.17119869e-09 -3.17119869e-09] [ 1.99899160e-09 1.99899160e-09 1.99899160e-09] [-1.99899160e-09 -1.99899160e-09 1.99899160e-09] [-1.99899160e-09 1.99899160e-09 -1.99899160e-09] [ 1.99899160e-09 -1.99899160e-09 -1.99899160e-09] [ 1.99899160e-09 1.99899160e-09 1.99899160e-09] [-1.99899160e-09 -1.99899160e-09 1.99899160e-09] [-1.99899160e-09 1.99899160e-09 -1.99899160e-09] [ 1.99899160e-09 -1.99899160e-09 -1.99899160e-09] [ 1.99899160e-09 1.99899160e-09 1.99899160e-09] [-1.99899160e-09 -1.99899160e-09 1.99899160e-09] [-1.99899160e-09 1.99899160e-09 -1.99899160e-09] [ 1.99899160e-09 -1.99899160e-09 -1.99899160e-09] [ 1.99899160e-09 1.99899160e-09 1.99899160e-09] [-1.99899160e-09 -1.99899160e-09 1.99899160e-09] [-1.99899160e-09 1.99899160e-09 -1.99899160e-09] [ 1.99899160e-09 -1.99899160e-09 -1.99899160e-09]] stress = [-1.72461847e-12 -1.72461847e-12 -1.72461847e-12 9.49967293e-29 2.29632129e-35 -6.12365580e-51] energy per atom = -4.3133948574548935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0