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 13:49:33 -6.828255 7.005731 BFGS: 1 13:49:33 -7.576929 4.551312 BFGS: 2 13:49:33 -8.035480 2.615687 BFGS: 3 13:49:33 -8.266527 1.111375 BFGS: 4 13:49:33 -8.322945 0.261665 BFGS: 5 13:49:33 -8.325952 0.145183 BFGS: 6 13:49:33 -8.326563 0.166542 BFGS: 7 13:49:33 -8.327941 0.166055 BFGS: 8 13:49:33 -8.329177 0.108669 BFGS: 9 13:49:33 -8.329700 0.030288 BFGS: 10 13:49:33 -8.329757 0.008433 BFGS: 11 13:49:33 -8.329763 0.000657 BFGS: 12 13:49:33 -8.329763 0.000120 BFGS: 13 13:49:33 -8.329763 0.000005 BFGS: 14 13:49:33 -8.329763 0.000000 BFGS: 15 13:49:33 -8.329763 0.000000 Minimization converged after 15 steps. Maximum force component: 1.832495791765346e-32 eV/Angstrom Maximum stress component: 2.0329466244929673e-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, 2.1518282593539897e-17, 7.061182089656309e-37], [-1.486697209822109, 2.5750351028827803, 2.5058429766186128e-36], [1.2906130808111187e-35, -4.099399685975095e-35, 4.8304570530563735]]) forces = [[-1.83249579e-32 1.05799194e-32 7.39444015e-69] [ 1.83249579e-32 -1.05799194e-32 -7.39444015e-69]] stress = [-2.03294662e-11 -2.03294662e-11 1.39475610e-11 -1.38820955e-45 -3.64755952e-46 -1.14056647e-26] energy per atom = -4.164881448570661 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0