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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 16:52:28 -65.228415 3.7107 BFGS: 1 16:52:28 -65.888816 3.7841 BFGS: 2 16:52:28 -66.433880 3.5667 BFGS: 3 16:52:28 -66.806219 3.1074 BFGS: 4 16:52:28 -67.055206 2.6369 BFGS: 5 16:52:28 -67.246701 2.2464 BFGS: 6 16:52:28 -67.403357 1.9192 BFGS: 7 16:52:28 -67.533413 1.6290 BFGS: 8 16:52:28 -67.643973 1.3621 BFGS: 9 16:52:28 -67.740738 1.1130 BFGS: 10 16:52:28 -67.827237 0.8802 BFGS: 11 16:52:28 -67.905226 0.7968 BFGS: 12 16:52:28 -67.975323 0.7609 BFGS: 13 16:52:28 -68.037492 0.7087 BFGS: 14 16:52:28 -68.091336 0.6418 BFGS: 15 16:52:28 -68.136257 0.5610 BFGS: 16 16:52:28 -68.171522 0.4656 BFGS: 17 16:52:28 -68.196235 0.3519 BFGS: 18 16:52:28 -68.208244 0.3584 BFGS: 19 16:52:28 -68.213197 0.3374 BFGS: 20 16:52:28 -68.223850 0.2201 BFGS: 21 16:52:28 -68.231039 0.1533 BFGS: 22 16:52:28 -68.236064 0.1263 BFGS: 23 16:52:28 -68.239396 0.0734 BFGS: 24 16:52:28 -68.241824 0.0944 BFGS: 25 16:52:28 -68.242806 0.0983 BFGS: 26 16:52:28 -68.243218 0.0916 BFGS: 27 16:52:28 -68.243648 0.0841 BFGS: 28 16:52:28 -68.244485 0.0825 BFGS: 29 16:52:28 -68.245859 0.0675 BFGS: 30 16:52:28 -68.247386 0.0462 BFGS: 31 16:52:28 -68.248176 0.0281 BFGS: 32 16:52:28 -68.248351 0.0104 BFGS: 33 16:52:28 -68.248373 0.0036 BFGS: 34 16:52:28 -68.248375 0.0012 BFGS: 35 16:52:28 -68.248375 0.0002 BFGS: 36 16:52:28 -68.248375 0.0000 BFGS: 37 16:52:28 -68.248375 0.0000 BFGS: 38 16:52:28 -68.248375 0.0000 BFGS: 39 16:52:28 -68.248375 0.0000 BFGS: 40 16:52:28 -68.248375 0.0000 Minimization converged after 40 steps. Maximum force component: 4.600756127565404e-09 eV/Angstrom Maximum stress component: 6.065776214238705e-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 = [[0.00000000e+00 2.83407493e-01 0.00000000e+00] [2.91541827e-39 7.16592507e-01 3.87055027e-32] [0.00000000e+00 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 1.93527514e-32] [5.00000000e-01 2.16592507e-01 2.41909392e-32] [2.23743579e-01 1.00000000e+00 6.46521893e-37] [7.76256421e-01 1.00000000e+00 0.00000000e+00] [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([[5.554631236736215, 1.1057920218622112e-53, -2.491348706278349e-37], [-1.659441834674815e-52, 9.743412081384522, 7.568231480270116e-16], [-4.694108261740221e-37, 3.9121587672557814e-16, 5.095276188847522]]) forces = [[ 3.34162377e-62 -1.96203427e-09 -1.52401740e-25] [-3.34162377e-62 1.96203427e-09 1.52401740e-25] [ 3.34162377e-62 -1.96203427e-09 -1.52401740e-25] [-3.34162377e-62 1.96203427e-09 1.52401740e-25] [ 3.34162377e-62 -1.96203427e-09 -1.52401740e-25] [-3.34162377e-62 1.96203427e-09 1.52401740e-25] [ 3.34162377e-62 -1.96203427e-09 -1.52401740e-25] [-3.34162377e-62 1.96203427e-09 1.52401740e-25] [ 4.60075613e-09 9.15898681e-63 -2.06351913e-46] [-4.60075613e-09 -9.15898681e-63 2.06351913e-46] [ 4.60075613e-09 9.15898681e-63 -2.06351913e-46] [-4.60075613e-09 -9.15898681e-63 2.06351913e-46] [ 4.60075613e-09 9.15898681e-63 -2.06351913e-46] [-4.60075613e-09 -9.15898681e-63 2.06351913e-46] [ 4.60075613e-09 9.15898681e-63 -2.06351913e-46] [-4.60075613e-09 -9.15898681e-63 2.06351913e-46]] stress = [ 1.26472887e-11 -6.06577621e-10 -2.13987423e-10 -5.23776948e-25 1.77533279e-47 3.37020200e-62] energy per atom = -4.265523454406351 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0