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: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== 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 11:50:10 -8.388985 3.5270 BFGS: 1 11:50:10 -7.993055 2.7200 BFGS: 2 11:50:10 -7.631386 2.1043 BFGS: 3 11:50:10 -7.300356 1.6284 BFGS: 4 11:50:10 -6.996555 1.2566 BFGS: 5 11:50:10 -6.716846 0.9639 BFGS: 6 11:50:10 -6.458612 0.7312 BFGS: 7 11:50:10 -6.219423 0.6000 BFGS: 8 11:50:10 -5.997320 0.2589 BFGS: 9 11:50:10 -5.839049 0.1718 BFGS: 10 11:50:10 -5.642835 0.0778 BFGS: 11 11:50:10 -5.490123 0.0145 BFGS: 12 11:50:10 -5.456191 0.0016 BFGS: 13 11:50:10 -5.452038 0.0000 BFGS: 14 11:50:10 -5.451936 0.0000 BFGS: 15 11:50:10 -5.451936 0.0000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.9204145189254484e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca'] basis = [[0. 0. 0.]] cellpar = Cell([[5.3955658126368675, 4.702499345029335e-32, 1.2846838263308384e-32], [5.6267972599283365e-33, 5.395565812636869, -3.544671841091436e-18], [3.5525624389173374e-32, -3.544671841091461e-18, 5.3955658126368675]]) forces = [[0. 0. 0.]] stress = [ 3.92041452e-11 3.92041452e-11 3.92041452e-11 -3.16834566e-28 -1.59403170e-44 -3.15865091e-59] energy per atom = -5.451935533522028 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0