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 15:16:49 -51.205754 2.365420 BFGS: 1 15:16:49 -51.469290 2.317046 BFGS: 2 15:16:49 -51.847760 2.241267 BFGS: 3 15:16:49 -52.212226 2.159718 BFGS: 4 15:16:49 -52.561737 2.072107 BFGS: 5 15:16:49 -52.895061 1.978411 BFGS: 6 15:16:49 -53.099265 1.616113 BFGS: 7 15:16:49 -53.293226 1.536669 BFGS: 8 15:16:49 -53.465726 1.476902 BFGS: 9 15:16:49 -53.623664 1.428745 BFGS: 10 15:16:49 -53.774153 1.372924 BFGS: 11 15:16:49 -53.917419 1.292881 BFGS: 12 15:16:49 -54.048613 1.185735 BFGS: 13 15:16:49 -54.163329 1.061119 BFGS: 14 15:16:49 -54.261217 0.915360 BFGS: 15 15:16:49 -54.344642 0.775507 BFGS: 16 15:16:49 -54.407237 0.928624 BFGS: 17 15:16:49 -54.486731 0.968465 BFGS: 18 15:16:49 -54.569830 0.935940 BFGS: 19 15:16:49 -54.648997 0.871128 BFGS: 20 15:16:49 -54.722572 0.782723 BFGS: 21 15:16:49 -54.788900 0.712303 BFGS: 22 15:16:49 -54.847523 0.700022 BFGS: 23 15:16:49 -54.884967 0.732564 BFGS: 24 15:16:49 -54.911305 0.713360 BFGS: 25 15:16:49 -54.987939 0.483868 BFGS: 26 15:16:49 -55.048961 0.480183 BFGS: 27 15:16:49 -55.099934 0.492134 BFGS: 28 15:16:49 -55.134872 0.450959 BFGS: 29 15:16:49 -55.162128 0.357572 BFGS: 30 15:16:49 -55.159796 0.405300 BFGS: 31 15:16:49 -55.169629 0.150724 BFGS: 32 15:16:49 -55.170622 0.063030 BFGS: 33 15:16:49 -55.170973 0.055057 BFGS: 34 15:16:49 -55.171413 0.042543 BFGS: 35 15:16:49 -55.171508 0.043012 BFGS: 36 15:16:49 -55.171732 0.046310 BFGS: 37 15:16:49 -55.171918 0.047089 BFGS: 38 15:16:49 -55.172176 0.043402 BFGS: 39 15:16:49 -55.172340 0.036368 BFGS: 40 15:16:49 -55.172473 0.028122 BFGS: 41 15:16:49 -55.172638 0.024984 BFGS: 42 15:16:49 -55.172883 0.028628 BFGS: 43 15:16:49 -55.173106 0.020632 BFGS: 44 15:16:49 -55.173201 0.005705 BFGS: 45 15:16:49 -55.173214 0.002480 BFGS: 46 15:16:49 -55.173214 0.002058 BFGS: 47 15:16:49 -55.173215 0.001958 BFGS: 48 15:16:49 -55.173215 0.001614 BFGS: 49 15:16:49 -55.173216 0.001262 BFGS: 50 15:16:49 -55.173217 0.000760 BFGS: 51 15:16:49 -55.173217 0.000338 BFGS: 52 15:16:49 -55.173217 0.000065 BFGS: 53 15:16:49 -55.173217 0.000009 BFGS: 54 15:16:49 -55.173217 0.000000 BFGS: 55 15:16:49 -55.173217 0.000000 BFGS: 56 15:16:49 -55.173217 0.000000 Minimization converged after 56 steps. Maximum force component: 2.042737350799184e-09 eV/Angstrom Maximum stress component: 6.49904964764925e-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, 4.759696495395877e-36, 0.0], [8.330178860095499e-36, 5.50883766853612, 0.0], [0.0, 0.0, 4.9257698737393305]]) forces = [[-1.48966180e-10 -6.73086485e-10 -1.75246911e-10] [ 1.48966180e-10 6.73086485e-10 -1.75246911e-10] [ 1.48966180e-10 -6.73086485e-10 1.75246911e-10] [-1.48966180e-10 6.73086485e-10 1.75246911e-10] [ 1.48966180e-10 6.73086485e-10 1.75246911e-10] [-1.48966180e-10 -6.73086485e-10 1.75246911e-10] [-1.48966180e-10 6.73086485e-10 -1.75246911e-10] [ 1.48966180e-10 -6.73086485e-10 -1.75246911e-10] [-3.08892157e-45 -2.04273735e-09 0.00000000e+00] [ 4.27131996e-31 2.04273735e-09 0.00000000e+00] [ 3.08892157e-45 2.04273735e-09 0.00000000e+00] [-3.20348997e-31 -2.04273735e-09 2.42859205e-31]] stress = [ 4.65648983e-11 -6.49904965e-11 6.03831972e-11 0.00000000e+00 0.00000000e+00 1.03309158e-33] energy per atom = -4.597768122299801 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0