element(s): ['U'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7679'] 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 = 229 cell = [[3.7679, 0, 0], [0, 3.7679, 0], [0, 0, 3.7679]] ========================================= Step Time Energy fmax BFGS: 0 17:15:51 -7.673482 2.144047 BFGS: 1 17:15:51 -7.901393 2.779959 BFGS: 2 17:15:51 -8.340240 2.750772 BFGS: 3 17:15:51 -8.444534 0.619166 BFGS: 4 17:15:51 -8.458103 0.339761 BFGS: 5 17:15:51 -8.460985 0.204094 BFGS: 6 17:15:51 -8.462076 0.025591 BFGS: 7 17:15:51 -8.462095 0.001513 BFGS: 8 17:15:51 -8.462095 0.000013 BFGS: 9 17:15:51 -8.462095 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.8428000475779407e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['U', 'U'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.5531907648280274, -2.6746643882106974e-33, -1.7920538530406095e-32], [-1.8048188346946694e-32, 3.5531907648280274, 2.167516931947854e-17], [2.683122713698183e-32, 2.1675169319478505e-17, 3.5531907648280274]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.84280005e-10 -2.84280005e-10 -2.84280005e-10 -9.12816700e-26 8.13583560e-35 1.19271954e-50] energy per atom = -4.231047564754726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0