element(s): ['C', 'Si'] AFLOW prototype label: A2B_tP6_131_i_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1802', '2.1648324', '0.59917023'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0.5 0.59917023] [0. 0. 0.25 ]] spacegroup = 131 cell = [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]] ========================================= Step Time Energy fmax BFGS: 0 17:27:13 -2.466359 12.701117 BFGS: 1 17:27:13 -3.286437 11.459942 BFGS: 2 17:27:13 -4.019826 10.388280 BFGS: 3 17:27:13 -4.692888 9.359193 BFGS: 4 17:27:13 -5.300209 8.408986 BFGS: 5 17:27:13 -5.848106 7.527033 BFGS: 6 17:27:13 -6.340198 6.709166 BFGS: 7 17:27:13 -6.780307 5.951075 BFGS: 8 17:27:13 -7.172169 5.248725 BFGS: 9 17:27:13 -7.519387 4.598537 BFGS: 10 17:27:13 -7.825385 3.997570 BFGS: 11 17:27:13 -8.093386 3.443120 BFGS: 12 17:27:13 -8.326422 2.932666 BFGS: 13 17:27:13 -8.527353 2.463847 BFGS: 14 17:27:13 -8.698901 2.035829 BFGS: 15 17:27:14 -8.843749 1.648878 BFGS: 16 17:27:14 -8.964432 1.300307 BFGS: 17 17:27:14 -9.063348 0.987624 BFGS: 18 17:27:14 -9.142766 0.708609 BFGS: 19 17:27:14 -9.204836 0.477945 BFGS: 20 17:27:14 -9.251619 0.398559 BFGS: 21 17:27:14 -9.285109 0.329190 BFGS: 22 17:27:14 -9.307301 0.268161 BFGS: 23 17:27:14 -9.320347 0.230310 BFGS: 24 17:27:14 -9.325835 0.283454 BFGS: 25 17:27:14 -9.330367 0.290162 BFGS: 26 17:27:14 -9.336401 0.242965 BFGS: 27 17:27:14 -9.341273 0.145167 BFGS: 28 17:27:14 -9.343828 0.143236 BFGS: 29 17:27:15 -9.344903 0.080580 BFGS: 30 17:27:15 -9.345087 0.026073 BFGS: 31 17:27:15 -9.345103 0.009763 BFGS: 32 17:27:15 -9.345106 0.002418 BFGS: 33 17:27:15 -9.345107 0.000315 BFGS: 34 17:27:15 -9.345107 0.000073 BFGS: 35 17:27:15 -9.345107 0.000008 BFGS: 36 17:27:15 -9.345107 0.000000 BFGS: 37 17:27:15 -9.345107 0.000000 Minimization converged after 37 steps. Maximum force component: 3.274011717117885e-10 eV/Angstrom Maximum stress component: 9.45913856186337e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[2.91888133e-34 5.00000000e-01 6.00231767e-01] [5.00000000e-01 0.00000000e+00 1.00231767e-01] [0.00000000e+00 5.00000000e-01 3.99768233e-01] [5.00000000e-01 2.58990284e-33 8.99768233e-01] [0.00000000e+00 0.00000000e+00 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.569424923379905, -4.160372011029161e-36, 1.0263488662863168e-31], [3.550411957522245e-36, 3.5694249233799056, 7.229669961379067e-18], [-1.142130169115104e-32, 1.2269818887993448e-17, 8.203152731986547]]) forces = [[ 4.55842732e-43 -4.89708434e-28 -3.27401172e-10] [-1.75986236e-31 -4.89730433e-28 -3.27401172e-10] [ 1.09991398e-32 4.89708434e-28 3.27401172e-10] [-3.51972472e-31 4.89708434e-28 3.27401172e-10] [-1.75986236e-31 7.56185971e-50 5.05558320e-32] [-3.51972472e-31 4.10244354e-67 -1.01205812e-62]] stress = [ 8.64059885e-11 8.64059885e-11 -9.45913856e-11 6.96090451e-26 1.68384225e-33 -1.04620321e-48] energy per atom = -1.5575178060337664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0