element(s): ['Sn'] 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: ['3.8036'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sn'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.8036, 0, 0], [0, 3.8036, 0], [0, 0, 3.8036]] ========================================= Step Time Energy fmax BFGS: 0 16:22:12 -14.020902 12.070944 BFGS: 1 16:22:12 -15.940293 13.525534 BFGS: 2 16:22:12 -18.077233 14.950985 BFGS: 3 16:22:12 -20.415816 16.176679 BFGS: 4 16:22:13 -22.908713 16.927455 BFGS: 5 16:22:13 -25.446041 16.731624 BFGS: 6 16:22:13 -27.829503 14.597427 BFGS: 7 16:22:13 -29.651601 8.945410 BFGS: 8 16:22:13 -30.221134 2.709688 BFGS: 9 16:22:13 -30.253813 0.748678 BFGS: 10 16:22:13 -30.256818 0.043668 BFGS: 11 16:22:13 -30.256828 0.000768 BFGS: 12 16:22:13 -30.256828 0.000001 BFGS: 13 16:22:13 -30.256828 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.569584289796178e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sn', 'Sn'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.0599102205464908, -2.862749535203767e-32, 2.356716345754393e-32], [-2.0529328808324643e-32, 3.0599102205464908, -3.918153633723781e-17], [-8.447165572710281e-33, -3.918153633723782e-17, 3.0599102205464908]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 7.56958429e-13 7.56958429e-13 7.56958429e-13 -6.31415393e-29 2.18298537e-60 8.44337682e-61] energy per atom = -15.12841416957091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0