element(s): ['U'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0848'] model name: EAM_Dynamo_SmirnovaStarikovStegailov_2012_U__MO_649864794085_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['U'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[5.0848, 0, 0], [0, 5.0848, 0], [0, 0, 5.0848]] ========================================= Step Time Energy fmax BFGS: 0 15:20:48 -12.942241 4.556252 BFGS: 1 15:20:48 -13.608692 4.330128 BFGS: 2 15:20:48 -14.241699 4.111577 BFGS: 3 15:20:48 -14.843666 3.856410 BFGS: 4 15:20:49 -15.140793 0.402690 BFGS: 5 15:20:49 -15.145081 0.089998 BFGS: 6 15:20:49 -15.145314 0.002715 BFGS: 7 15:20:49 -15.145314 0.000020 BFGS: 8 15:20:49 -15.145314 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4792300654397318e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U', 'U', 'U'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.83856029e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.820949333147631, -1.5047576611843495e-32, 8.401125550085136e-33], [-1.5410120518201868e-32, 4.820949333147631, -5.644787902940856e-17], [8.687604399754589e-33, -5.644787902940855e-17, 4.820949333147631]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.47923007e-10 1.47923007e-10 1.47923007e-10 -3.86285984e-26 -8.28658045e-36 7.52795627e-52] energy per atom = -3.7863285096191692 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0