element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:40:00 -18.505740 0.501423 BFGS: 1 15:40:00 -18.510474 0.318689 BFGS: 2 15:40:00 -18.513655 0.186197 BFGS: 3 15:40:00 -18.517776 0.177937 BFGS: 4 15:40:00 -18.519204 0.084460 BFGS: 5 15:40:00 -18.519467 0.043161 BFGS: 6 15:40:00 -18.519568 0.044934 BFGS: 7 15:40:00 -18.519777 0.044218 BFGS: 8 15:40:00 -18.519932 0.037639 BFGS: 9 15:40:00 -18.519993 0.015111 BFGS: 10 15:40:00 -18.520000 0.002302 BFGS: 11 15:40:00 -18.520000 0.000100 BFGS: 12 15:40:00 -18.520000 0.000009 BFGS: 13 15:40:00 -18.520000 0.000000 BFGS: 14 15:40:00 -18.520000 0.000000 Minimization converged after 14 steps. Maximum force component: 5.307563499812317e-09 eV/Angstrom Maximum stress component: 1.802011140002381e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.5625 ] [0.66666666 0.33333334 0.0625 ] [0.66666666 0.33333334 0.4375 ] [0.33333333 0.66666667 0.9375 ]] cellpar = Cell([[3.840296928143251, 2.099498769392048e-18, -1.644511048390967e-37], [-1.9201484640716255, 3.3257946978473965, 3.0859141446813476e-37], [-1.947534422838097e-36, 2.580992640723893e-36, 6.2711786247320145]]) forces = [[ 9.46706285e-32 5.46581128e-31 -5.30756350e-09] [ 5.04910019e-31 -2.18412711e-45 -5.30756350e-09] [ 3.15568762e-32 -3.27948677e-31 5.30756350e-09] [-1.26227505e-31 -2.18632451e-31 5.30756350e-09]] stress = [ 1.74007097e-10 1.74007097e-10 1.80201114e-10 -1.96994725e-34 -3.41204873e-34 -2.36142590e-27] energy per atom = -4.629999999935998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0