element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 13:49:36 -65.228415 3.710707 BFGS: 1 13:49:36 -65.888816 3.784149 BFGS: 2 13:49:36 -66.433880 3.566729 BFGS: 3 13:49:36 -66.806219 3.107449 BFGS: 4 13:49:36 -67.055206 2.636910 BFGS: 5 13:49:36 -67.246701 2.246450 BFGS: 6 13:49:36 -67.403357 1.919210 BFGS: 7 13:49:36 -67.533413 1.629048 BFGS: 8 13:49:36 -67.643973 1.362063 BFGS: 9 13:49:36 -67.740738 1.113000 BFGS: 10 13:49:36 -67.827237 0.880160 BFGS: 11 13:49:36 -67.905226 0.796799 BFGS: 12 13:49:36 -67.975323 0.760857 BFGS: 13 13:49:36 -68.037492 0.708681 BFGS: 14 13:49:36 -68.091336 0.641813 BFGS: 15 13:49:36 -68.136257 0.560972 BFGS: 16 13:49:36 -68.171522 0.465565 BFGS: 17 13:49:36 -68.196235 0.351929 BFGS: 18 13:49:36 -68.208244 0.358398 BFGS: 19 13:49:36 -68.213197 0.337423 BFGS: 20 13:49:36 -68.223850 0.220144 BFGS: 21 13:49:36 -68.231039 0.153294 BFGS: 22 13:49:36 -68.236064 0.126339 BFGS: 23 13:49:36 -68.239396 0.073429 BFGS: 24 13:49:36 -68.241824 0.094392 BFGS: 25 13:49:36 -68.242806 0.098270 BFGS: 26 13:49:36 -68.243218 0.091643 BFGS: 27 13:49:36 -68.243648 0.084139 BFGS: 28 13:49:36 -68.244485 0.082485 BFGS: 29 13:49:36 -68.245859 0.067473 BFGS: 30 13:49:36 -68.247386 0.046231 BFGS: 31 13:49:36 -68.248176 0.028073 BFGS: 32 13:49:36 -68.248351 0.010433 BFGS: 33 13:49:36 -68.248373 0.003647 BFGS: 34 13:49:36 -68.248375 0.001166 BFGS: 35 13:49:36 -68.248375 0.000213 BFGS: 36 13:49:36 -68.248375 0.000035 BFGS: 37 13:49:36 -68.248375 0.000007 BFGS: 38 13:49:36 -68.248375 0.000001 BFGS: 39 13:49:36 -68.248375 0.000000 BFGS: 40 13:49:36 -68.248375 0.000000 Minimization converged after 40 steps. Maximum force component: 4.600763193161882e-09 eV/Angstrom Maximum stress component: 6.065786017910165e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.93238658e-36 2.83407493e-01 2.07890884e-34] [0.00000000e+00 7.16592507e-01 1.13395027e-34] [8.06454564e-36 7.83407493e-01 5.00000000e-01] [0.00000000e+00 2.16592507e-01 5.00000000e-01] [5.00000000e-01 2.83407493e-01 5.00000000e-01] [5.00000000e-01 7.16592507e-01 5.00000000e-01] [5.00000000e-01 7.83407493e-01 6.80370165e-34] [5.00000000e-01 2.16592507e-01 1.88991712e-34] [2.23743579e-01 1.00000000e+00 2.17535332e-37] [7.76256421e-01 1.00000000e+00 8.52692582e-38] [2.23743579e-01 5.00000000e-01 5.00000000e-01] [7.76256421e-01 5.00000000e-01 5.00000000e-01] [7.23743579e-01 1.00000000e+00 5.00000000e-01] [2.76256421e-01 1.00000000e+00 5.00000000e-01] [7.23743579e-01 5.00000000e-01 0.00000000e+00] [2.76256421e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.5546312367361965, 4.002774172069353e-54, 1.008958453694026e-37], [-6.495743363341512e-53, 9.743412081384554, 1.85621024685201e-18], [1.0362196006758732e-36, 9.916621619236337e-19, 5.09527618884753]]) forces = [[ 1.30803969e-62 -1.96201878e-09 -3.73786675e-28] [-1.30803985e-62 1.96201878e-09 3.73778825e-28] [ 1.30803967e-62 -1.96201878e-09 -3.73787656e-28] [-8.55826450e-33 1.96201878e-09 3.73778825e-28] [ 1.30803969e-62 -1.96201878e-09 -3.73786675e-28] [-1.30803988e-62 1.96201878e-09 3.73777353e-28] [ 1.30803969e-62 -1.96201878e-09 -3.73786675e-28] [-1.81863121e-32 1.96201878e-09 3.73778825e-28] [ 4.60076319e-09 7.63948741e-52 3.92525799e-33] [-4.60076319e-09 -9.54935926e-53 -4.90657249e-34] [ 4.60076319e-09 3.81974370e-52 1.96262900e-33] [-4.60076319e-09 -3.81974370e-52 -1.96262900e-33] [ 4.60076319e-09 1.14592311e-51 5.88788699e-33] [-4.60076319e-09 -7.63948741e-52 -3.92525799e-33] [ 4.60076319e-09 1.14592311e-51 5.88788699e-33] [-4.60076319e-09 -7.63948741e-52 -3.92525799e-33]] stress = [ 1.26478463e-11 -6.06578602e-10 -2.13987184e-10 3.90666567e-25 -3.91903623e-47 1.44030664e-62] energy per atom = -4.26552345440635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0