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 15:34:43 -51.205754 2.3654 BFGS: 1 15:34:43 -51.469290 2.3170 BFGS: 2 15:34:43 -51.847760 2.2413 BFGS: 3 15:34:43 -52.212226 2.1597 BFGS: 4 15:34:43 -52.561737 2.0721 BFGS: 5 15:34:43 -52.895061 1.9784 BFGS: 6 15:34:43 -53.099265 1.6161 BFGS: 7 15:34:43 -53.293226 1.5367 BFGS: 8 15:34:43 -53.465726 1.4769 BFGS: 9 15:34:43 -53.623664 1.4287 BFGS: 10 15:34:43 -53.774153 1.3729 BFGS: 11 15:34:43 -53.917419 1.2929 BFGS: 12 15:34:43 -54.048613 1.1857 BFGS: 13 15:34:43 -54.163329 1.0611 BFGS: 14 15:34:43 -54.261217 0.9154 BFGS: 15 15:34:43 -54.344642 0.7755 BFGS: 16 15:34:43 -54.407237 0.9286 BFGS: 17 15:34:43 -54.486731 0.9685 BFGS: 18 15:34:43 -54.569830 0.9359 BFGS: 19 15:34:43 -54.648997 0.8711 BFGS: 20 15:34:43 -54.722572 0.7827 BFGS: 21 15:34:43 -54.788900 0.7123 BFGS: 22 15:34:43 -54.847523 0.7000 BFGS: 23 15:34:43 -54.884967 0.7326 BFGS: 24 15:34:43 -54.911305 0.7134 BFGS: 25 15:34:43 -54.987939 0.4839 BFGS: 26 15:34:43 -55.048961 0.4802 BFGS: 27 15:34:43 -55.099934 0.4921 BFGS: 28 15:34:43 -55.134872 0.4510 BFGS: 29 15:34:43 -55.162128 0.3576 BFGS: 30 15:34:43 -55.159796 0.4053 BFGS: 31 15:34:43 -55.169629 0.1507 BFGS: 32 15:34:43 -55.170622 0.0630 BFGS: 33 15:34:43 -55.170973 0.0551 BFGS: 34 15:34:43 -55.171413 0.0425 BFGS: 35 15:34:43 -55.171508 0.0430 BFGS: 36 15:34:43 -55.171732 0.0463 BFGS: 37 15:34:43 -55.171918 0.0471 BFGS: 38 15:34:43 -55.172176 0.0434 BFGS: 39 15:34:43 -55.172340 0.0364 BFGS: 40 15:34:43 -55.172473 0.0281 BFGS: 41 15:34:43 -55.172638 0.0250 BFGS: 42 15:34:43 -55.172883 0.0286 BFGS: 43 15:34:43 -55.173106 0.0206 BFGS: 44 15:34:43 -55.173201 0.0057 BFGS: 45 15:34:43 -55.173214 0.0025 BFGS: 46 15:34:43 -55.173214 0.0021 BFGS: 47 15:34:43 -55.173215 0.0020 BFGS: 48 15:34:43 -55.173215 0.0016 BFGS: 49 15:34:43 -55.173216 0.0013 BFGS: 50 15:34:43 -55.173217 0.0008 BFGS: 51 15:34:43 -55.173217 0.0003 BFGS: 52 15:34:43 -55.173217 0.0001 BFGS: 53 15:34:43 -55.173217 0.0000 BFGS: 54 15:34:43 -55.173217 0.0000 BFGS: 55 15:34:43 -55.173217 0.0000 BFGS: 56 15:34:43 -55.173217 0.0000 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