element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 15:42:31 -35.084188 17.101826 BFGS: 1 15:42:31 -52.149071 20.835537 BFGS: 2 15:42:31 -67.180812 12.200565 BFGS: 3 15:42:31 -70.293623 9.427717 BFGS: 4 15:42:31 -71.652220 8.246957 BFGS: 5 15:42:31 -72.823154 7.478963 BFGS: 6 15:42:31 -73.915507 6.893070 BFGS: 7 15:42:31 -74.947825 6.407588 BFGS: 8 15:42:31 -75.924128 5.982405 BFGS: 9 15:42:31 -76.845654 5.595722 BFGS: 10 15:42:31 -77.713385 5.235446 BFGS: 11 15:42:31 -78.528516 4.894850 BFGS: 12 15:42:31 -79.292445 4.570170 BFGS: 13 15:42:31 -80.006692 4.259262 BFGS: 14 15:42:31 -80.672843 3.960855 BFGS: 15 15:42:31 -81.292501 3.674151 BFGS: 16 15:42:31 -81.867268 3.398603 BFGS: 17 15:42:31 -82.398732 3.133795 BFGS: 18 15:42:31 -82.888457 2.879387 BFGS: 19 15:42:31 -83.337983 2.635073 BFGS: 20 15:42:31 -83.748818 2.400568 BFGS: 21 15:42:31 -84.122440 2.175601 BFGS: 22 15:42:31 -84.460296 1.959905 BFGS: 23 15:42:31 -84.763801 1.753217 BFGS: 24 15:42:31 -85.034334 1.555278 BFGS: 25 15:42:31 -85.273243 1.365829 BFGS: 26 15:42:31 -85.481844 1.184614 BFGS: 27 15:42:31 -85.661415 1.011375 BFGS: 28 15:42:31 -85.813205 0.845853 BFGS: 29 15:42:31 -85.938427 0.687787 BFGS: 30 15:42:31 -86.038261 0.536904 BFGS: 31 15:42:31 -86.113855 0.392916 BFGS: 32 15:42:31 -86.166324 0.255495 BFGS: 33 15:42:31 -86.196751 0.124202 BFGS: 34 15:42:31 -86.206182 0.008090 BFGS: 35 15:42:31 -86.206203 0.003270 BFGS: 36 15:42:31 -86.206203 0.001578 BFGS: 37 15:42:31 -86.206203 0.000088 BFGS: 38 15:42:31 -86.206203 0.000003 BFGS: 39 15:42:31 -86.206203 0.000000 BFGS: 40 15:42:31 -86.206203 0.000000 Minimization converged after 40 steps. Maximum force component: 5.005719497354325e-09 eV/Angstrom Maximum stress component: 4.164795091948338e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.16405015 0.16405015 0.16405015] [0.83594985 0.83594985 0.16405015] [0.83594985 0.16405015 0.83594985] [0.16405015 0.83594985 0.83594985] [0.16405015 0.16405015 0.83594985] [0.83594985 0.83594985 0.83594985] [0.16405015 0.83594985 0.16405015] [0.83594985 0.16405015 0.16405015] [0.66405015 0.66405015 0.66405015] [0.33594985 0.33594985 0.66405015] [0.33594985 0.66405015 0.33594985] [0.66405015 0.33594985 0.33594985] [0.66405015 0.66405015 0.33594985] [0.33594985 0.33594985 0.33594985] [0.66405015 0.33594985 0.66405015] [0.33594985 0.66405015 0.66405015]] cellpar = Cell([[5.3825179776885825, -2.0536151344984435e-32, 1.2984526859651955e-34], [-1.0897069106484277e-32, 5.3825179776885825, -2.4386621368195574e-18], [5.735198425088878e-34, -2.43866213681956e-18, 5.3825179776885825]]) forces = [[-5.0057195e-09 -5.0057195e-09 -5.0057195e-09] [ 5.0057195e-09 5.0057195e-09 -5.0057195e-09] [ 5.0057195e-09 -5.0057195e-09 5.0057195e-09] [-5.0057195e-09 5.0057195e-09 5.0057195e-09] [-5.0057195e-09 -5.0057195e-09 5.0057195e-09] [ 5.0057195e-09 5.0057195e-09 5.0057195e-09] [-5.0057195e-09 5.0057195e-09 -5.0057195e-09] [ 5.0057195e-09 -5.0057195e-09 -5.0057195e-09] [-5.0057195e-09 -5.0057195e-09 -5.0057195e-09] [ 5.0057195e-09 5.0057195e-09 -5.0057195e-09] [ 5.0057195e-09 -5.0057195e-09 5.0057195e-09] [-5.0057195e-09 5.0057195e-09 5.0057195e-09] [-5.0057195e-09 -5.0057195e-09 5.0057195e-09] [ 5.0057195e-09 5.0057195e-09 5.0057195e-09] [-5.0057195e-09 5.0057195e-09 -5.0057195e-09] [ 5.0057195e-09 -5.0057195e-09 -5.0057195e-09]] stress = [ 4.16479509e-10 4.16479509e-10 4.16479509e-10 -2.95583443e-27 -1.70180374e-33 5.86007457e-51] energy per atom = -5.387887683749329 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0