element(s): ['Fe', 'N'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3423', '1.3936881', '0.90365573', '0.039142557', '0.20512271', '0.33229085', '0.95393657', '0.84694788', '0.56542871', '0.30502517'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N'] representative atom coordinates = [[0.03914256 0.25 0.20512271] [0.84694788 0.56542871 0.30502517] [0.33229085 0.25 0.95393657]] spacegroup = 62 cell = [[5.3423, 0, 0], [0, 7.4455, 0], [0, 0, 4.8276]] ========================================= Step Time Energy fmax BFGS: 0 03:10:07 -67.573352 1.9077 BFGS: 1 03:10:07 -67.788707 1.8586 BFGS: 2 03:10:07 -68.157101 1.7581 BFGS: 3 03:10:07 -68.490609 1.6437 BFGS: 4 03:10:07 -68.786905 1.5157 BFGS: 5 03:10:07 -69.044472 1.3759 BFGS: 6 03:10:07 -69.263584 1.2275 BFGS: 7 03:10:07 -69.446922 1.1230 BFGS: 8 03:10:07 -69.599999 1.0522 BFGS: 9 03:10:07 -69.739430 0.9947 BFGS: 10 03:10:07 -69.852173 0.8509 BFGS: 11 03:10:07 -69.953083 0.7194 BFGS: 12 03:10:07 -70.050595 0.7435 BFGS: 13 03:10:07 -70.146058 0.7827 BFGS: 14 03:10:07 -70.239774 0.7868 BFGS: 15 03:10:07 -70.331285 0.7587 BFGS: 16 03:10:07 -70.418945 0.6992 BFGS: 17 03:10:07 -70.500026 0.6082 BFGS: 18 03:10:07 -70.571370 0.4843 BFGS: 19 03:10:07 -70.628382 0.3260 BFGS: 20 03:10:07 -70.660607 0.2823 BFGS: 21 03:10:07 -70.672836 0.2499 BFGS: 22 03:10:07 -70.692646 0.2793 BFGS: 23 03:10:07 -70.708244 0.3295 BFGS: 24 03:10:07 -70.737248 0.3672 BFGS: 25 03:10:07 -70.765367 0.3618 BFGS: 26 03:10:07 -70.789611 0.3389 BFGS: 27 03:10:07 -70.813654 0.2977 BFGS: 28 03:10:07 -70.828835 0.2305 BFGS: 29 03:10:07 -70.842222 0.1561 BFGS: 30 03:10:07 -70.849844 0.1375 BFGS: 31 03:10:07 -70.863292 0.1267 BFGS: 32 03:10:07 -70.865174 0.1365 BFGS: 33 03:10:07 -70.869254 0.1634 BFGS: 34 03:10:07 -70.874122 0.1738 BFGS: 35 03:10:07 -70.879621 0.1703 BFGS: 36 03:10:07 -70.884831 0.1412 BFGS: 37 03:10:07 -70.888489 0.1896 BFGS: 38 03:10:07 -70.892247 0.1028 BFGS: 39 03:10:07 -70.894870 0.0785 BFGS: 40 03:10:07 -70.896417 0.0846 BFGS: 41 03:10:07 -70.897787 0.0728 BFGS: 42 03:10:07 -70.898718 0.0445 BFGS: 43 03:10:07 -70.899256 0.0380 BFGS: 44 03:10:07 -70.899422 0.0365 BFGS: 45 03:10:07 -70.899573 0.0347 BFGS: 46 03:10:07 -70.899795 0.0318 BFGS: 47 03:10:07 -70.900053 0.0315 BFGS: 48 03:10:07 -70.900258 0.0258 BFGS: 49 03:10:07 -70.900398 0.0200 BFGS: 50 03:10:07 -70.900513 0.0162 BFGS: 51 03:10:07 -70.900605 0.0146 BFGS: 52 03:10:07 -70.900656 0.0137 BFGS: 53 03:10:07 -70.900684 0.0151 BFGS: 54 03:10:07 -70.900714 0.0156 BFGS: 55 03:10:07 -70.900761 0.0152 BFGS: 56 03:10:07 -70.900811 0.0134 BFGS: 57 03:10:07 -70.900842 0.0110 BFGS: 58 03:10:07 -70.900858 0.0095 BFGS: 59 03:10:07 -70.900874 0.0080 BFGS: 60 03:10:07 -70.900905 0.0068 BFGS: 61 03:10:07 -70.900950 0.0072 BFGS: 62 03:10:07 -70.900987 0.0046 BFGS: 63 03:10:07 -70.901000 0.0019 BFGS: 64 03:10:07 -70.901001 0.0003 BFGS: 65 03:10:07 -70.901001 0.0000 BFGS: 66 03:10:07 -70.901001 0.0000 BFGS: 67 03:10:07 -70.901001 0.0000 BFGS: 68 03:10:07 -70.901001 0.0000 BFGS: 69 03:10:07 -70.901001 0.0000 Minimization converged after 69 steps. Maximum force component: 2.54224691515273e-09 eV/Angstrom Maximum stress component: 1.9791385349901378e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N'] basis = [[0.04955289 0.25 0.17352892] [0.45044711 0.75 0.67352892] [0.95044711 0.75 0.82647108] [0.54955289 0.25 0.32647108] [0.83090415 0.57118766 0.31881691] [0.66909585 0.42881234 0.81881691] [0.16909585 0.07118766 0.68118309] [0.33090415 0.92881234 0.18118309] [0.16909585 0.42881234 0.68118309] [0.33090415 0.57118766 0.18118309] [0.83090415 0.92881234 0.31881691] [0.66909585 0.07118766 0.81881691] [0.37025568 0.25 0.95578898] [0.12974432 0.75 0.45578898] [0.62974432 0.75 0.04421102] [0.87025568 0.25 0.54421102]] cellpar = Cell([[5.102678043421665, 2.6566236629151097e-36, 0.0], [-4.9008605730727825e-36, 6.742561904228589, 0.0], [0.0, 0.0, 4.611649050773941]]) forces = [[-1.33814421e-09 6.64867936e-31 1.04411608e-09] [ 1.33814421e-09 -4.98650952e-31 1.04411608e-09] [ 1.33814421e-09 3.32433968e-31 -1.04411608e-09] [-1.33814421e-09 -6.96682318e-46 -1.04411608e-09] [ 2.59370057e-10 -3.98946914e-10 -9.10346343e-10] [-2.59370057e-10 3.98946914e-10 -9.10346343e-10] [-2.59370057e-10 -3.98946914e-10 9.10346343e-10] [ 2.59370057e-10 3.98946914e-10 9.10346343e-10] [-2.59370057e-10 3.98946914e-10 9.10346343e-10] [ 2.59370057e-10 -3.98946914e-10 9.10346343e-10] [ 2.59370057e-10 3.98946914e-10 -9.10346343e-10] [-2.59370057e-10 -3.98946914e-10 -9.10346343e-10] [ 2.54224692e-09 4.15542460e-32 -1.50397747e-09] [-2.54224692e-09 1.66216984e-31 -1.50397747e-09] [-2.54224692e-09 -1.32357818e-45 1.50397747e-09] [ 2.54224692e-09 -4.15542460e-32 1.50397747e-09]] stress = [1.97913853e-10 8.44974752e-11 4.98840307e-11 0.00000000e+00 0.00000000e+00 3.66175411e-47] energy per atom = -4.431312590687962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0