element(s): ['Ca'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5035'] model name: MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[3.5035, 0, 0], [0, 3.5035, 0], [0, 0, 3.5035]] ========================================= Step Time Energy fmax BFGS: 0 10:42:13 -0.895876 0.691547 BFGS: 1 10:42:13 -0.916171 0.677424 BFGS: 2 10:42:13 -1.009078 0.541287 BFGS: 3 10:42:13 -1.070957 0.252259 BFGS: 4 10:42:13 -1.077384 0.189910 BFGS: 5 10:42:13 -1.081771 0.026551 BFGS: 6 10:42:13 -1.081871 0.002316 BFGS: 7 10:42:13 -1.081871 0.000032 BFGS: 8 10:42:13 -1.081871 0.000000 BFGS: 9 10:42:13 -1.081871 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.027003124772601e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca'] basis = [[0. 0. 0.]] cellpar = Cell([[3.022500254409285, -9.212661173653571e-33, -1.2533620862737821e-33], [-9.789846526933053e-33, 3.022500254409285, 1.1676356579234367e-16], [-1.977342751827087e-33, 1.167635657923437e-16, 3.022500254409285]]) forces = [[0. 0. 0.]] stress = [ 2.02700312e-14 2.02700312e-14 2.02700312e-14 -4.69773881e-31 -1.36153324e-35 -3.05417691e-52] energy per atom = -1.081871357179372 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0