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 09:05:58 -30.971340 2.6934 BFGS: 1 09:05:58 -31.717027 2.4486 BFGS: 2 09:05:58 -32.595100 2.5248 BFGS: 3 09:05:58 -33.249994 2.5506 BFGS: 4 09:05:58 -33.715338 2.5378 BFGS: 5 09:05:58 -34.100696 3.1251 BFGS: 6 09:05:58 -34.465729 3.3856 BFGS: 7 09:05:58 -34.737311 3.2245 BFGS: 8 09:05:58 -34.903083 2.9214 BFGS: 9 09:05:58 -35.030072 2.6482 BFGS: 10 09:05:58 -35.150381 2.4134 BFGS: 11 09:05:58 -35.270051 2.2025 BFGS: 12 09:05:58 -35.388873 2.0056 BFGS: 13 09:05:58 -35.505286 1.8169 BFGS: 14 09:05:58 -35.617447 1.6328 BFGS: 15 09:05:58 -35.723560 1.4509 BFGS: 16 09:05:58 -35.821993 1.2697 BFGS: 17 09:05:58 -35.911318 1.0886 BFGS: 18 09:05:58 -35.990314 0.9073 BFGS: 19 09:05:58 -36.057958 0.7433 BFGS: 20 09:05:58 -36.113421 0.6016 BFGS: 21 09:05:58 -36.156103 0.4445 BFGS: 22 09:05:58 -36.185747 0.3267 BFGS: 23 09:05:58 -36.202875 0.3422 BFGS: 24 09:05:58 -36.209713 0.3262 BFGS: 25 09:05:58 -36.217940 0.2752 BFGS: 26 09:05:58 -36.231037 0.2807 BFGS: 27 09:05:58 -36.241284 0.2822 BFGS: 28 09:05:58 -36.247453 0.1868 BFGS: 29 09:05:58 -36.250178 0.0987 BFGS: 30 09:05:58 -36.251139 0.0488 BFGS: 31 09:05:58 -36.251363 0.0115 BFGS: 32 09:05:58 -36.251388 0.0032 BFGS: 33 09:05:58 -36.251390 0.0004 BFGS: 34 09:05:58 -36.251390 0.0000 BFGS: 35 09:05:58 -36.251390 0.0000 BFGS: 36 09:05:58 -36.251390 0.0000 BFGS: 37 09:05:58 -36.251390 0.0000 BFGS: 38 09:05:58 -36.251390 0.0000 Minimization converged after 38 steps. Maximum force component: 3.1768913264393e-10 eV/Angstrom Maximum stress component: 1.6972693443350498e-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 9.31577735e-33] [9.99999997e-01 2.73099033e-01 1.18993521e-32] [7.26900967e-01 7.26900974e-01 2.25416018e-32] [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([[4.9014993389109005, 2.300365881280351e-17, 1.547708632859441e-36], [-2.4507496694554503, 4.2448229441294725, -5.937809591689791e-37], [2.743423787987392e-37, 4.882256052954308e-36, 3.8418750372087747]]) forces = [[-7.24987726e-31 5.58095812e-31 -1.26279376e-31] [ 6.76306179e-69 1.20356904e-67 9.47095319e-32] [ 3.17689133e-10 1.49153298e-27 -5.05117503e-31] [-1.58844566e-10 2.75126859e-10 -3.84857255e-47] [-1.58844566e-10 -2.75126859e-10 1.26279376e-31] [-3.17689133e-10 -1.49094000e-27 1.26279376e-31] [ 1.58844566e-10 -2.75126859e-10 2.52558752e-31] [ 1.58844566e-10 2.75126859e-10 -1.26279376e-31]] stress = [ 1.24640804e-10 1.24640804e-10 1.69726934e-10 -1.51163744e-33 8.72744284e-34 2.15920017e-26] energy per atom = -4.531423711210688 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0