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: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== 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 16:42:40 -76.315137 24.752154 BFGS: 1 16:42:40 -91.552943 13.300171 BFGS: 2 16:42:40 -98.251878 3.435614 BFGS: 3 16:42:40 -98.835804 1.227434 BFGS: 4 16:42:40 -98.910682 1.142243 BFGS: 5 16:42:41 -99.057997 0.979410 BFGS: 6 16:42:41 -99.189056 0.833103 BFGS: 7 16:42:41 -99.307016 0.794825 BFGS: 8 16:42:41 -99.410222 0.743808 BFGS: 9 16:42:41 -99.496752 0.647374 BFGS: 10 16:42:42 -99.565208 0.521882 BFGS: 11 16:42:42 -99.614717 0.376381 BFGS: 12 16:42:42 -99.644755 0.214646 BFGS: 13 16:42:42 -99.654870 0.040619 BFGS: 14 16:42:42 -99.654932 0.020441 BFGS: 15 16:42:43 -99.654957 0.002050 BFGS: 16 16:42:43 -99.654959 0.000252 BFGS: 17 16:42:43 -99.654959 0.000055 BFGS: 18 16:42:43 -99.654959 0.000003 BFGS: 19 16:42:43 -99.654959 0.000000 BFGS: 20 16:42:43 -99.654959 0.000000 Minimization converged after 20 steps. Maximum force component: 3.5472115060090463e-10 eV/Angstrom Maximum stress component: 4.239417728658184e-11 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 = [[0.17607557 0.17607557 0.17607557] [0.82392443 0.82392443 0.17607557] [0.82392443 0.17607557 0.82392443] [0.17607557 0.82392443 0.82392443] [0.17607557 0.17607557 0.82392443] [0.82392443 0.82392443 0.82392443] [0.17607557 0.82392443 0.17607557] [0.82392443 0.17607557 0.17607557] [0.67607557 0.67607557 0.67607557] [0.32392443 0.32392443 0.67607557] [0.32392443 0.67607557 0.32392443] [0.67607557 0.32392443 0.32392443] [0.67607557 0.67607557 0.32392443] [0.32392443 0.32392443 0.32392443] [0.67607557 0.32392443 0.67607557] [0.32392443 0.67607557 0.67607557]] cellpar = Cell([[5.033074369444915, -2.264172343658473e-32, 1.13874888362332e-32], [-1.85424519748413e-32, 5.033074369444915, 1.1573928946783561e-18], [-2.991394684369904e-32, 1.157392894678372e-18, 5.033074369444915]]) forces = [[ 3.54721151e-10 3.54721151e-10 3.54721151e-10] [-3.54721151e-10 -3.54721151e-10 3.54721151e-10] [-3.54721151e-10 3.54721151e-10 -3.54721151e-10] [ 3.54721151e-10 -3.54721151e-10 -3.54721151e-10] [ 3.54721151e-10 3.54721151e-10 -3.54721151e-10] [-3.54721151e-10 -3.54721151e-10 -3.54721151e-10] [ 3.54721151e-10 -3.54721151e-10 3.54721151e-10] [-3.54721151e-10 3.54721151e-10 3.54721151e-10] [ 3.54721151e-10 3.54721151e-10 3.54721151e-10] [-3.54721151e-10 -3.54721151e-10 3.54721151e-10] [-3.54721151e-10 3.54721151e-10 -3.54721151e-10] [ 3.54721151e-10 -3.54721151e-10 -3.54721151e-10] [ 3.54721151e-10 3.54721151e-10 -3.54721151e-10] [-3.54721151e-10 -3.54721151e-10 -3.54721151e-10] [ 3.54721151e-10 -3.54721151e-10 3.54721151e-10] [-3.54721151e-10 3.54721151e-10 3.54721151e-10]] stress = [-4.23941773e-11 -4.23941773e-11 -4.23941773e-11 -5.65377607e-27 -9.73158903e-34 -1.63086810e-49] energy per atom = -6.228434918447013 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0