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 21:02:18 -67.573352 1.907697 BFGS: 1 21:02:18 -67.788707 1.858563 BFGS: 2 21:02:18 -68.157101 1.758128 BFGS: 3 21:02:18 -68.490609 1.643671 BFGS: 4 21:02:18 -68.786905 1.515690 BFGS: 5 21:02:18 -69.044472 1.375946 BFGS: 6 21:02:18 -69.263584 1.227502 BFGS: 7 21:02:18 -69.446922 1.123003 BFGS: 8 21:02:18 -69.599999 1.052203 BFGS: 9 21:02:18 -69.739430 0.994660 BFGS: 10 21:02:18 -69.852173 0.850912 BFGS: 11 21:02:18 -69.953083 0.719358 BFGS: 12 21:02:18 -70.050595 0.743530 BFGS: 13 21:02:18 -70.146058 0.782701 BFGS: 14 21:02:18 -70.239774 0.786780 BFGS: 15 21:02:18 -70.331285 0.758667 BFGS: 16 21:02:18 -70.418945 0.699170 BFGS: 17 21:02:18 -70.500026 0.608247 BFGS: 18 21:02:18 -70.571370 0.484269 BFGS: 19 21:02:18 -70.628382 0.326015 BFGS: 20 21:02:18 -70.660607 0.282268 BFGS: 21 21:02:18 -70.672836 0.249929 BFGS: 22 21:02:18 -70.692646 0.279302 BFGS: 23 21:02:18 -70.708244 0.329505 BFGS: 24 21:02:18 -70.737248 0.367198 BFGS: 25 21:02:18 -70.765367 0.361757 BFGS: 26 21:02:18 -70.789611 0.338933 BFGS: 27 21:02:18 -70.813654 0.297730 BFGS: 28 21:02:18 -70.828835 0.230540 BFGS: 29 21:02:18 -70.842222 0.156085 BFGS: 30 21:02:18 -70.849844 0.137480 BFGS: 31 21:02:18 -70.863292 0.126698 BFGS: 32 21:02:18 -70.865174 0.136462 BFGS: 33 21:02:18 -70.869254 0.163441 BFGS: 34 21:02:18 -70.874122 0.173765 BFGS: 35 21:02:18 -70.879621 0.170334 BFGS: 36 21:02:18 -70.884831 0.141154 BFGS: 37 21:02:18 -70.888489 0.189645 BFGS: 38 21:02:18 -70.892247 0.102843 BFGS: 39 21:02:18 -70.894870 0.078457 BFGS: 40 21:02:18 -70.896417 0.084623 BFGS: 41 21:02:18 -70.897787 0.072789 BFGS: 42 21:02:18 -70.898718 0.044510 BFGS: 43 21:02:18 -70.899256 0.037966 BFGS: 44 21:02:18 -70.899422 0.036523 BFGS: 45 21:02:18 -70.899573 0.034726 BFGS: 46 21:02:18 -70.899795 0.031815 BFGS: 47 21:02:18 -70.900053 0.031534 BFGS: 48 21:02:18 -70.900258 0.025756 BFGS: 49 21:02:18 -70.900398 0.020033 BFGS: 50 21:02:18 -70.900513 0.016241 BFGS: 51 21:02:18 -70.900605 0.014634 BFGS: 52 21:02:18 -70.900656 0.013738 BFGS: 53 21:02:18 -70.900684 0.015053 BFGS: 54 21:02:18 -70.900714 0.015597 BFGS: 55 21:02:18 -70.900761 0.015191 BFGS: 56 21:02:18 -70.900811 0.013361 BFGS: 57 21:02:18 -70.900842 0.011042 BFGS: 58 21:02:18 -70.900858 0.009477 BFGS: 59 21:02:18 -70.900874 0.008018 BFGS: 60 21:02:18 -70.900905 0.006814 BFGS: 61 21:02:18 -70.900950 0.007209 BFGS: 62 21:02:18 -70.900987 0.004604 BFGS: 63 21:02:18 -70.901000 0.001923 BFGS: 64 21:02:18 -70.901001 0.000285 BFGS: 65 21:02:18 -70.901001 0.000011 BFGS: 66 21:02:18 -70.901001 0.000001 BFGS: 67 21:02:18 -70.901001 0.000000 BFGS: 68 21:02:18 -70.901001 0.000000 BFGS: 69 21:02:19 -70.901001 0.000000 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