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 16:38:49 -151.311735 180.864474 BFGS: 1 16:38:49 -177.593592 169.682865 BFGS: 2 16:38:49 -202.240651 159.036382 BFGS: 3 16:38:49 -225.331357 148.926963 BFGS: 4 16:38:49 -246.949690 139.388538 BFGS: 5 16:38:49 -267.168457 130.273907 BFGS: 6 16:38:49 -286.054943 121.620921 BFGS: 7 16:38:49 -303.684631 113.526944 BFGS: 8 16:38:49 -320.123652 105.727854 BFGS: 9 16:38:49 -335.422838 98.325827 BFGS: 10 16:38:49 -349.640280 91.301433 BFGS: 11 16:38:49 -362.831225 84.636209 BFGS: 12 16:38:49 -375.048313 78.315944 BFGS: 13 16:38:49 -386.341840 72.317230 BFGS: 14 16:38:49 -396.758936 66.627622 BFGS: 15 16:38:49 -406.344827 61.232059 BFGS: 16 16:38:49 -415.142538 56.116219 BFGS: 17 16:38:49 -423.194706 51.295638 BFGS: 18 16:38:49 -430.541178 46.698473 BFGS: 19 16:38:49 -437.216290 42.342177 BFGS: 20 16:38:49 -443.255288 38.215043 BFGS: 21 16:38:49 -448.691703 34.305938 BFGS: 22 16:38:49 -453.557440 30.604272 BFGS: 23 16:38:49 -457.882852 27.099971 BFGS: 24 16:38:49 -461.696820 23.783453 BFGS: 25 16:38:49 -465.026821 20.645600 BFGS: 26 16:38:49 -467.898999 17.677739 BFGS: 27 16:38:49 -470.338228 14.871613 BFGS: 28 16:38:50 -472.368176 12.219370 BFGS: 29 16:38:50 -474.011359 9.713533 BFGS: 30 16:38:50 -475.289200 7.346988 BFGS: 31 16:38:50 -476.223260 5.146204 BFGS: 32 16:38:50 -476.839050 3.093400 BFGS: 33 16:38:50 -477.152366 1.103652 BFGS: 34 16:38:50 -477.200101 0.049574 BFGS: 35 16:38:50 -477.200199 0.000848 BFGS: 36 16:38:50 -477.200199 0.000001 BFGS: 37 16:38:50 -477.200199 0.000000 Minimization converged after 37 steps. Maximum force component: 3.6231183785799595e-29 eV/Angstrom Maximum stress component: 4.4600573283862863e-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] [1.54439269e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.72196346e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [1.54439269e-48 0.00000000e+00 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([[7.088640289087817, -9.150261007625186e-32, 4.4680389692792436e-32], [-6.771465366759929e-32, 7.088640289087817, -2.8392356288143124e-17], [8.431502983880082e-32, -2.839235628814317e-17, 7.088640289087817]]) 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] [-2.32997966e-30 3.44836990e-29 3.62311838e-29] [ 1.45186858e-29 -1.70962258e-29 3.40759526e-29] [ 2.24260543e-30 3.09887295e-29 -3.33187092e-29] [ 1.46788719e-29 -2.27173017e-29 -1.51448678e-29] [ 1.46788719e-29 2.77267580e-29 -1.37468800e-29] [ 7.81999425e-30 5.76669967e-30 -1.67758536e-29] [ 4.89295730e-30 -1.54361153e-30 2.92121200e-29] [ 1.46861531e-29 3.40177031e-29 1.69651644e-29]] stress = [-4.46005733e-13 -4.46005733e-13 -4.46005733e-13 3.50204554e-29 1.04660619e-32 -9.62500453e-49] energy per atom = -29.825012461560263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0