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 17:42:23 -35.084188 17.1018 BFGS: 1 17:42:23 -52.149071 20.8355 BFGS: 2 17:42:23 -67.180812 12.2006 BFGS: 3 17:42:23 -70.293623 9.4277 BFGS: 4 17:42:23 -71.652220 8.2470 BFGS: 5 17:42:23 -72.823154 7.4790 BFGS: 6 17:42:23 -73.915507 6.8931 BFGS: 7 17:42:23 -74.947825 6.4076 BFGS: 8 17:42:23 -75.924128 5.9824 BFGS: 9 17:42:23 -76.845654 5.5957 BFGS: 10 17:42:23 -77.713385 5.2354 BFGS: 11 17:42:23 -78.528516 4.8948 BFGS: 12 17:42:23 -79.292445 4.5702 BFGS: 13 17:42:23 -80.006692 4.2593 BFGS: 14 17:42:23 -80.672843 3.9609 BFGS: 15 17:42:23 -81.292501 3.6742 BFGS: 16 17:42:23 -81.867268 3.3986 BFGS: 17 17:42:23 -82.398732 3.1338 BFGS: 18 17:42:23 -82.888457 2.8794 BFGS: 19 17:42:23 -83.337983 2.6351 BFGS: 20 17:42:23 -83.748818 2.4006 BFGS: 21 17:42:23 -84.122440 2.1756 BFGS: 22 17:42:23 -84.460296 1.9599 BFGS: 23 17:42:23 -84.763801 1.7532 BFGS: 24 17:42:23 -85.034334 1.5553 BFGS: 25 17:42:23 -85.273243 1.3658 BFGS: 26 17:42:23 -85.481844 1.1846 BFGS: 27 17:42:23 -85.661415 1.0114 BFGS: 28 17:42:23 -85.813205 0.8459 BFGS: 29 17:42:23 -85.938427 0.6878 BFGS: 30 17:42:23 -86.038261 0.5369 BFGS: 31 17:42:23 -86.113855 0.3929 BFGS: 32 17:42:23 -86.166324 0.2555 BFGS: 33 17:42:23 -86.196751 0.1242 BFGS: 34 17:42:23 -86.206182 0.0081 BFGS: 35 17:42:23 -86.206203 0.0033 BFGS: 36 17:42:23 -86.206203 0.0016 BFGS: 37 17:42:23 -86.206203 0.0001 BFGS: 38 17:42:23 -86.206203 0.0000 BFGS: 39 17:42:23 -86.206203 0.0000 BFGS: 40 17:42:23 -86.206203 0.0000 Minimization converged after 40 steps. Maximum force component: 5.005658547171297e-09 eV/Angstrom Maximum stress component: 4.1647394539451713e-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([[5.382517977688582, -3.027235089930746e-32, -5.378912837346129e-33], [-2.2039232428548166e-32, 5.382517977688582, -4.128090071623729e-18], [5.073177535514328e-33, -4.12809007162374e-18, 5.382517977688582]]) forces = [[-5.00565855e-09 -5.00565855e-09 -5.00565855e-09] [ 5.00565855e-09 5.00565855e-09 -5.00565855e-09] [ 5.00565855e-09 -5.00565855e-09 5.00565855e-09] [-5.00565855e-09 5.00565855e-09 5.00565855e-09] [-5.00565855e-09 -5.00565855e-09 5.00565855e-09] [ 5.00565855e-09 5.00565855e-09 5.00565855e-09] [-5.00565855e-09 5.00565855e-09 -5.00565855e-09] [ 5.00565855e-09 -5.00565855e-09 -5.00565855e-09] [-5.00565855e-09 -5.00565855e-09 -5.00565855e-09] [ 5.00565855e-09 5.00565855e-09 -5.00565855e-09] [ 5.00565855e-09 -5.00565855e-09 5.00565855e-09] [-5.00565855e-09 5.00565855e-09 5.00565855e-09] [-5.00565855e-09 -5.00565855e-09 5.00565855e-09] [ 5.00565855e-09 5.00565855e-09 5.00565855e-09] [-5.00565855e-09 5.00565855e-09 -5.00565855e-09] [ 5.00565855e-09 -5.00565855e-09 -5.00565855e-09]] stress = [ 4.16473945e-10 4.16473945e-10 4.16473945e-10 -1.16991449e-27 4.53814330e-33 -3.54636782e-51] energy per atom = -5.38788768374932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0