element(s): ['Fe', 'H'] AFLOW prototype label: AB3_cP8_223_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2444'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[3.2444, 0, 0], [0, 3.2444, 0], [0, 0, 3.2444]] ========================================= Step Time Energy fmax BFGS: 0 12:22:58 -2.916858 7.270999 BFGS: 1 12:22:59 -3.989478 7.033071 BFGS: 2 12:22:59 -5.027276 6.806464 BFGS: 3 12:23:00 -6.031851 6.589866 BFGS: 4 12:23:01 -7.004609 6.382009 BFGS: 5 12:23:01 -7.946770 6.181709 BFGS: 6 12:23:02 -8.859387 5.987886 BFGS: 7 12:23:03 -9.743354 5.799549 BFGS: 8 12:23:03 -10.599424 5.615766 BFGS: 9 12:23:04 -11.428214 5.435675 BFGS: 10 12:23:04 -12.230217 5.258460 BFGS: 11 12:23:05 -13.005803 5.083329 BFGS: 12 12:23:05 -13.755229 4.909521 BFGS: 13 12:23:06 -14.478636 4.736280 BFGS: 14 12:23:06 -15.176052 4.562875 BFGS: 15 12:23:07 -15.847397 4.388537 BFGS: 16 12:23:07 -16.492471 4.212442 BFGS: 17 12:23:08 -17.110914 4.032761 BFGS: 18 12:23:09 -17.689838 3.775730 BFGS: 19 12:23:09 -18.244043 3.612818 BFGS: 20 12:23:10 -18.773259 3.442584 BFGS: 21 12:23:10 -19.276407 3.265352 BFGS: 22 12:23:11 -19.763611 3.175442 BFGS: 23 12:23:12 -20.224519 2.969554 BFGS: 24 12:23:12 -20.654170 2.758685 BFGS: 25 12:23:13 -21.051826 2.542991 BFGS: 26 12:23:13 -21.416780 2.322694 BFGS: 27 12:23:14 -21.748364 2.098125 BFGS: 28 12:23:14 -22.045972 1.869752 BFGS: 29 12:23:15 -22.309075 1.638168 BFGS: 30 12:23:15 -22.537243 1.404077 BFGS: 31 12:23:16 -22.712472 1.058589 BFGS: 32 12:23:16 -22.855210 0.844267 BFGS: 33 12:23:16 -22.965545 0.626814 BFGS: 34 12:23:17 -23.044981 0.421682 BFGS: 35 12:23:17 -23.091611 0.200676 BFGS: 36 12:23:18 -23.105386 0.002429 BFGS: 37 12:23:18 -23.105387 0.000022 BFGS: 38 12:23:19 -23.105387 0.000000 Minimization converged after 38 steps. Maximum force component: 8.557770233518948e-27 eV/Angstrom Maximum stress component: 5.071989396970448e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[3.9727524071541396, 4.720705746324961e-32, -2.2908539372792687e-32], [6.938637362776071e-32, 3.9727524071541396, -6.258594080193862e-18], [-2.1896407309492755e-32, -6.258594080193838e-18, 3.9727524071541396]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.55777023e-27 1.56697453e-30 -5.22324843e-31] [-8.55777023e-27 5.22324843e-31 -4.70092359e-30] [-1.04464969e-30 4.27888512e-27 1.04464969e-30] [-1.04464969e-30 -4.27888512e-27 1.04464969e-30] [ 5.22324843e-31 -1.04464969e-30 8.55777023e-27] [ 5.22324843e-31 -5.22324843e-30 -8.55777023e-27]] stress = [-5.07198940e-10 -5.07198940e-10 -5.07198940e-10 -3.45917224e-27 3.99859503e-31 3.09007798e-47] energy per atom = -2.8881734161997015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0