element(s): ['Fe', 'N'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8645', '1.188673', '1.0941104', '0.63306155', '0.72985597', '0.15054554', '0.90642371'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'N'] representative atom coordinates = [[0.72985597 0.15054554 0.90642371] [0. 0.63306155 0.25 ]] spacegroup = 60 cell = [[4.8645, 0, 0], [0, 5.7823, 0], [0, 0, 5.3223]] ========================================= Step Time Energy fmax BFGS: 0 21:02:18 -51.205754 2.365420 BFGS: 1 21:02:18 -51.469290 2.317046 BFGS: 2 21:02:18 -51.847760 2.241267 BFGS: 3 21:02:18 -52.212226 2.159718 BFGS: 4 21:02:18 -52.561737 2.072107 BFGS: 5 21:02:18 -52.895061 1.978411 BFGS: 6 21:02:18 -53.099265 1.616113 BFGS: 7 21:02:18 -53.293226 1.536669 BFGS: 8 21:02:18 -53.465726 1.476902 BFGS: 9 21:02:18 -53.623664 1.428745 BFGS: 10 21:02:18 -53.774153 1.372924 BFGS: 11 21:02:18 -53.917419 1.292881 BFGS: 12 21:02:18 -54.048613 1.185735 BFGS: 13 21:02:18 -54.163329 1.061119 BFGS: 14 21:02:18 -54.261217 0.915360 BFGS: 15 21:02:18 -54.344642 0.775507 BFGS: 16 21:02:18 -54.407237 0.928624 BFGS: 17 21:02:18 -54.486731 0.968465 BFGS: 18 21:02:18 -54.569830 0.935940 BFGS: 19 21:02:18 -54.648997 0.871128 BFGS: 20 21:02:18 -54.722572 0.782723 BFGS: 21 21:02:18 -54.788900 0.712303 BFGS: 22 21:02:18 -54.847523 0.700022 BFGS: 23 21:02:18 -54.884967 0.732564 BFGS: 24 21:02:18 -54.911305 0.713360 BFGS: 25 21:02:18 -54.987939 0.483868 BFGS: 26 21:02:18 -55.048961 0.480183 BFGS: 27 21:02:18 -55.099934 0.492134 BFGS: 28 21:02:18 -55.134872 0.450959 BFGS: 29 21:02:18 -55.162128 0.357572 BFGS: 30 21:02:18 -55.159796 0.405300 BFGS: 31 21:02:18 -55.169629 0.150724 BFGS: 32 21:02:18 -55.170622 0.063030 BFGS: 33 21:02:18 -55.170973 0.055057 BFGS: 34 21:02:18 -55.171413 0.042543 BFGS: 35 21:02:18 -55.171508 0.043012 BFGS: 36 21:02:18 -55.171732 0.046310 BFGS: 37 21:02:18 -55.171918 0.047089 BFGS: 38 21:02:18 -55.172176 0.043402 BFGS: 39 21:02:18 -55.172340 0.036368 BFGS: 40 21:02:18 -55.172473 0.028122 BFGS: 41 21:02:18 -55.172638 0.024984 BFGS: 42 21:02:18 -55.172883 0.028628 BFGS: 43 21:02:18 -55.173106 0.020632 BFGS: 44 21:02:18 -55.173201 0.005705 BFGS: 45 21:02:18 -55.173214 0.002480 BFGS: 46 21:02:18 -55.173214 0.002058 BFGS: 47 21:02:18 -55.173215 0.001958 BFGS: 48 21:02:18 -55.173215 0.001614 BFGS: 49 21:02:18 -55.173216 0.001262 BFGS: 50 21:02:18 -55.173217 0.000760 BFGS: 51 21:02:18 -55.173217 0.000338 BFGS: 52 21:02:18 -55.173217 0.000065 BFGS: 53 21:02:18 -55.173217 0.000009 BFGS: 54 21:02:18 -55.173217 0.000000 BFGS: 55 21:02:18 -55.173217 0.000000 BFGS: 56 21:02:18 -55.173217 0.000000 Minimization converged after 56 steps. Maximum force component: 2.042735621279879e-09 eV/Angstrom Maximum stress component: 6.499014510427653e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N'] basis = [[7.45876947e-01 1.16412829e-01 9.19809349e-01] [7.54123053e-01 3.83587171e-01 4.19809349e-01] [2.54123053e-01 1.16412829e-01 5.80190651e-01] [2.45876947e-01 3.83587171e-01 8.01906513e-02] [2.54123053e-01 8.83587171e-01 8.01906513e-02] [2.45876947e-01 6.16412829e-01 5.80190651e-01] [7.45876947e-01 8.83587171e-01 4.19809349e-01] [7.54123053e-01 6.16412829e-01 9.19809349e-01] [9.12918511e-17 6.40652114e-01 2.50000000e-01] [5.00000000e-01 8.59347886e-01 7.50000000e-01] [9.12918511e-17 3.59347886e-01 7.50000000e-01] [5.00000000e-01 1.40652114e-01 2.50000000e-01]] cellpar = Cell([[4.3316330517142365, 1.1028397512862221e-35, 0.0], [-4.0087423682421e-38, 5.5088376685361204, 0.0], [0.0, 0.0, 4.92576987373933]]) forces = [[-1.48970086e-10 -6.73086191e-10 -1.75248886e-10] [ 1.48970086e-10 6.73086191e-10 -1.75248886e-10] [ 1.48970086e-10 -6.73086191e-10 1.75248886e-10] [-1.48970086e-10 6.73086191e-10 1.75248886e-10] [ 1.48970086e-10 6.73086191e-10 1.75248886e-10] [-1.48970086e-10 -6.73086191e-10 1.75248886e-10] [-1.48970086e-10 6.73086191e-10 -1.75248886e-10] [ 1.48970086e-10 -6.73086191e-10 -1.75248886e-10] [ 4.27131996e-31 -2.04273562e-09 -2.42859205e-31] [-1.48648432e-47 2.04273562e-09 -4.85718410e-31] [ 4.27131996e-31 2.04273562e-09 4.85718410e-31] [ 1.48648432e-47 -2.04273562e-09 6.98220215e-31]] stress = [ 4.65657663e-11 -6.49901451e-11 6.03829063e-11 0.00000000e+00 0.00000000e+00 2.06618316e-33] energy per atom = -4.597768122299802 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0