element(s): ['C', 'Fe'] AFLOW prototype label: AB3_hP8_182_c_g Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.998', '0.90814326', '0.31261232'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.31261232 0. 0. ]] spacegroup = 182 cell = [[4.998, 0, 0], [-2.499, 4.3283949681146, 0], [0, 0, 4.5389]] ========================================= Step Time Energy fmax BFGS: 0 16:53:29 -30.971340 2.693389 BFGS: 1 16:53:29 -31.717027 2.448645 BFGS: 2 16:53:29 -32.595100 2.524781 BFGS: 3 16:53:29 -33.249994 2.550574 BFGS: 4 16:53:29 -33.715338 2.537795 BFGS: 5 16:53:29 -34.100696 3.125111 BFGS: 6 16:53:29 -34.465729 3.385623 BFGS: 7 16:53:29 -34.737311 3.224453 BFGS: 8 16:53:29 -34.903083 2.921389 BFGS: 9 16:53:29 -35.030072 2.648154 BFGS: 10 16:53:29 -35.150381 2.413438 BFGS: 11 16:53:29 -35.270051 2.202522 BFGS: 12 16:53:29 -35.388873 2.005609 BFGS: 13 16:53:29 -35.505286 1.816901 BFGS: 14 16:53:29 -35.617447 1.632763 BFGS: 15 16:53:29 -35.723560 1.450860 BFGS: 16 16:53:29 -35.821993 1.269740 BFGS: 17 16:53:30 -35.911318 1.088621 BFGS: 18 16:53:30 -35.990314 0.907277 BFGS: 19 16:53:30 -36.057958 0.743342 BFGS: 20 16:53:30 -36.113421 0.601571 BFGS: 21 16:53:30 -36.156103 0.444459 BFGS: 22 16:53:30 -36.185747 0.326667 BFGS: 23 16:53:30 -36.202875 0.342156 BFGS: 24 16:53:30 -36.209713 0.326197 BFGS: 25 16:53:30 -36.217940 0.275185 BFGS: 26 16:53:30 -36.231037 0.280748 BFGS: 27 16:53:30 -36.241284 0.282172 BFGS: 28 16:53:30 -36.247453 0.186837 BFGS: 29 16:53:30 -36.250178 0.098655 BFGS: 30 16:53:30 -36.251139 0.048763 BFGS: 31 16:53:30 -36.251363 0.011465 BFGS: 32 16:53:30 -36.251388 0.003166 BFGS: 33 16:53:30 -36.251390 0.000413 BFGS: 34 16:53:30 -36.251390 0.000037 BFGS: 35 16:53:30 -36.251390 0.000007 BFGS: 36 16:53:30 -36.251390 0.000001 BFGS: 37 16:53:30 -36.251390 0.000000 BFGS: 38 16:53:30 -36.251390 0.000000 Minimization converged after 38 steps. Maximum force component: 3.1770705715326456e-10 eV/Angstrom Maximum stress component: 1.6972588440699922e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [2.73099026e-01 3.33333344e-09 2.68900343e-32] [9.99999997e-01 2.73099033e-01 1.04811787e-32] [7.26900967e-01 7.26900974e-01 0.00000000e+00] [7.26900967e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 7.26900974e-01 5.00000000e-01] [2.73099026e-01 2.73099033e-01 5.00000000e-01]] cellpar = Cell([[4.901499338910898, 1.6037187511679994e-17, 1.2211136422084645e-36], [-2.450749669455449, 4.244822944129471, -5.855179454435555e-37], [-1.6342305390025238e-36, 1.768319548633954e-36, 3.8418750372087747]]) forces = [[-4.02770959e-31 1.39523953e-31 -9.95195768e-68] [ 4.02770959e-31 -1.39523953e-31 9.95195768e-68] [ 3.17707057e-10 1.03948645e-27 7.91505609e-47] [-1.58853529e-10 2.75142382e-10 1.26279376e-31] [-1.58853529e-10 -2.75142382e-10 1.26279376e-31] [-3.17707057e-10 -1.03950389e-27 6.31396879e-32] [ 1.58853529e-10 -2.75142382e-10 2.52558752e-31] [ 1.58853529e-10 2.75142382e-10 4.11982588e-47]] stress = [ 1.24639554e-10 1.24639554e-10 1.69725884e-10 -3.43184052e-48 2.97654183e-47 4.70753392e-26] energy per atom = -4.53142371121069 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0