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_001 ==== 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 15:59:20 -6.828255 7.005731 BFGS: 1 15:59:20 -7.576929 4.551312 BFGS: 2 15:59:20 -8.035480 2.615687 BFGS: 3 15:59:20 -8.266527 1.111375 BFGS: 4 15:59:20 -8.322945 0.261665 BFGS: 5 15:59:20 -8.325952 0.145183 BFGS: 6 15:59:20 -8.326563 0.166542 BFGS: 7 15:59:20 -8.327941 0.166055 BFGS: 8 15:59:20 -8.329177 0.108669 BFGS: 9 15:59:20 -8.329700 0.030288 BFGS: 10 15:59:20 -8.329757 0.008433 BFGS: 11 15:59:20 -8.329763 0.000657 BFGS: 12 15:59:20 -8.329763 0.000120 BFGS: 13 15:59:20 -8.329763 0.000005 BFGS: 14 15:59:20 -8.329763 0.000000 BFGS: 15 15:59:20 -8.329763 0.000000 Minimization converged after 15 steps. Maximum force component: 3.9693320036513254e-32 eV/Angstrom Maximum stress component: 2.0328801644098018e-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([[2.973394419644219, 5.539548876121624e-17, -1.4872119241609653e-36], [-1.4866972098221094, 2.575035102882781, -1.2668712002704305e-36], [2.516227138703453e-36, 9.363463332571259e-35, 4.830457053056374]]) forces = [[ 6.10831931e-33 -5.28995969e-33 3.96933200e-32] [ 1.83249579e-32 5.28995969e-33 -3.96933200e-32]] stress = [-2.03288016e-11 -2.03288016e-11 1.39483005e-11 1.47535143e-45 3.88364584e-46 -9.91374118e-28] energy per atom = -4.16488144857066 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0