element(s): ['Si'] AFLOW prototype label: A_hP2_194_c 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: ['2.6864', '1.708383'] 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 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 14:10:32 -6.828255 7.005731 BFGS: 1 14:10:32 -7.576929 4.551312 BFGS: 2 14:10:32 -8.035480 2.615687 BFGS: 3 14:10:32 -8.266527 1.111375 BFGS: 4 14:10:32 -8.322945 0.261665 BFGS: 5 14:10:32 -8.325952 0.145183 BFGS: 6 14:10:32 -8.326563 0.166542 BFGS: 7 14:10:32 -8.327941 0.166055 BFGS: 8 14:10:32 -8.329177 0.108669 BFGS: 9 14:10:32 -8.329700 0.030288 BFGS: 10 14:10:32 -8.329757 0.008433 BFGS: 11 14:10:32 -8.329763 0.000657 BFGS: 12 14:10:32 -8.329763 0.000120 BFGS: 13 14:10:32 -8.329763 0.000005 BFGS: 14 14:10:32 -8.329763 0.000000 BFGS: 15 14:10:32 -8.329763 0.000000 Minimization converged after 15 steps. Maximum force component: 1.3743718438240093e-32 eV/Angstrom Maximum stress component: 2.0329412915514696e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.973394419644218, 1.8459435733272822e-17, -2.0411154147073913e-36], [-1.486697209822109, 2.5750351028827803, -3.351517252842065e-36], [4.4644944611946596e-35, 1.6442475679207107e-34, 4.830457053056375]]) forces = [[-1.37437184e-32 7.93493954e-33 -4.03798742e-69] [-7.63539913e-33 -2.64497985e-33 9.73222577e-69]] stress = [-2.03294129e-11 -2.03294129e-11 1.39480504e-11 -1.32125857e-33 -5.72121743e-34 -1.17834487e-26] energy per atom = -4.164881448570659 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0