element(s): ['Fe', 'Nb'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4154'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.4154, 0, 0], [0, 6.4154, 0], [0, 0, 6.4154]] ========================================= Step Time Energy fmax BFGS: 0 13:56:50 -151.311735 180.8645 BFGS: 1 13:56:50 -177.593592 169.6829 BFGS: 2 13:56:50 -202.240651 159.0364 BFGS: 3 13:56:50 -225.331357 148.9270 BFGS: 4 13:56:50 -246.949690 139.3885 BFGS: 5 13:56:50 -267.168457 130.2739 BFGS: 6 13:56:50 -286.054943 121.6209 BFGS: 7 13:56:50 -303.684631 113.5269 BFGS: 8 13:56:50 -320.123652 105.7279 BFGS: 9 13:56:50 -335.422838 98.3258 BFGS: 10 13:56:50 -349.640280 91.3014 BFGS: 11 13:56:50 -362.831225 84.6362 BFGS: 12 13:56:50 -375.048313 78.3159 BFGS: 13 13:56:50 -386.341840 72.3172 BFGS: 14 13:56:51 -396.758936 66.6276 BFGS: 15 13:56:51 -406.344827 61.2321 BFGS: 16 13:56:51 -415.142538 56.1162 BFGS: 17 13:56:51 -423.194706 51.2956 BFGS: 18 13:56:51 -430.541178 46.6985 BFGS: 19 13:56:51 -437.216290 42.3422 BFGS: 20 13:56:51 -443.255288 38.2150 BFGS: 21 13:56:51 -448.691703 34.3059 BFGS: 22 13:56:51 -453.557440 30.6043 BFGS: 23 13:56:51 -457.882852 27.1000 BFGS: 24 13:56:51 -461.696820 23.7835 BFGS: 25 13:56:51 -465.026821 20.6456 BFGS: 26 13:56:51 -467.898999 17.6777 BFGS: 27 13:56:51 -470.338228 14.8716 BFGS: 28 13:56:51 -472.368176 12.2194 BFGS: 29 13:56:51 -474.011359 9.7135 BFGS: 30 13:56:51 -475.289200 7.3470 BFGS: 31 13:56:51 -476.223260 5.1462 BFGS: 32 13:56:51 -476.839050 3.0934 BFGS: 33 13:56:51 -477.152366 1.1037 BFGS: 34 13:56:51 -477.200101 0.0496 BFGS: 35 13:56:51 -477.200199 0.0008 BFGS: 36 13:56:51 -477.200199 0.0000 BFGS: 37 13:56:51 -477.200199 0.0000 Minimization converged after 37 steps. Maximum force component: 1.3551744224704626e-28 eV/Angstrom Maximum stress component: 4.394138604579824e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.30412369e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 3.86098173e-49] [1.54439269e-48 5.00000000e-01 4.34707897e-34] [0.00000000e+00 2.17353948e-34 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[7.088640289087818, -2.5503727592975053e-32, -1.5738359738033866e-32], [-6.100164365287502e-32, 7.088640289087818, 2.1356921373885083e-17], [-3.0887706509593226e-32, 2.1356921373885065e-17, 7.088640289087818]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.00756502e-29 -4.47356096e-29 7.79815069e-30] [ 2.64307068e-30 3.52409424e-29 1.35517442e-28] [-5.21041703e-29 -4.56676014e-29 -1.27216890e-28] [-1.86398373e-30 5.05459964e-29 2.93577438e-29] [ 1.53778658e-29 -3.07557316e-29 -1.20692947e-28] [ 4.12260777e-29 2.49307824e-29 -4.75315852e-29] [ 3.77456706e-29 1.49701193e-29 8.93401578e-29] [ 1.09217797e-29 -3.44836990e-29 1.47225590e-29]] stress = [-4.39413860e-13 -4.39413860e-13 -4.39413860e-13 1.15808697e-28 5.88715979e-33 -7.25085155e-49] energy per atom = -29.82501246156027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0