element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:13:54 -17.029682 1.2905 BFGS: 1 17:13:54 -17.094153 1.0577 BFGS: 2 17:13:54 -17.206185 0.4763 BFGS: 3 17:13:54 -17.236104 0.0628 BFGS: 4 17:13:54 -17.236493 0.0212 BFGS: 5 17:13:54 -17.236507 0.0221 BFGS: 6 17:13:54 -17.236536 0.0164 BFGS: 7 17:13:54 -17.236549 0.0069 BFGS: 8 17:13:54 -17.236552 0.0012 BFGS: 9 17:13:54 -17.236552 0.0002 BFGS: 10 17:13:54 -17.236552 0.0000 BFGS: 11 17:13:54 -17.236552 0.0000 BFGS: 12 17:13:54 -17.236552 0.0000 Minimization converged after 12 steps. Maximum force component: 1.0302682520683933e-31 eV/Angstrom Maximum stress component: 3.319136048942877e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.20780794e-34 7.50000000e-01]] cellpar = Cell([[4.9532024154286, 7.460229638252575e-37, -1.3987124992506655e-37], [1.9028821665206488e-36, 4.953202415428598, -7.351678976323138e-20], [2.7587222803079442e-55, -4.042422218963584e-20, 2.716362689530913]]) forces = [[ 4.57897001e-32 7.63161668e-32 -1.13270549e-51] [ 3.05264667e-32 1.03026825e-31 -1.52915242e-51] [ 4.57897001e-32 -3.05264667e-32 4.53082198e-52] [-9.15794002e-32 3.81580834e-33 -5.66352747e-53]] stress = [-3.31913605e-10 -3.31913605e-10 -2.82332607e-10 -8.93998109e-27 -2.86283718e-35 -2.88358167e-52] energy per atom = -4.309138105194156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0