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 12:20:21 -2.916858 7.270999 BFGS: 1 12:20:21 -3.989478 7.033071 BFGS: 2 12:20:21 -5.027276 6.806464 BFGS: 3 12:20:21 -6.031851 6.589866 BFGS: 4 12:20:21 -7.004609 6.382009 BFGS: 5 12:20:21 -7.946770 6.181709 BFGS: 6 12:20:22 -8.859387 5.987886 BFGS: 7 12:20:22 -9.743354 5.799549 BFGS: 8 12:20:22 -10.599424 5.615766 BFGS: 9 12:20:22 -11.428214 5.435675 BFGS: 10 12:20:22 -12.230217 5.258460 BFGS: 11 12:20:22 -13.005803 5.083329 BFGS: 12 12:20:22 -13.755229 4.909521 BFGS: 13 12:20:22 -14.478636 4.736280 BFGS: 14 12:20:22 -15.176052 4.562875 BFGS: 15 12:20:22 -15.847397 4.388537 BFGS: 16 12:20:22 -16.492471 4.212442 BFGS: 17 12:20:22 -17.110914 4.032761 BFGS: 18 12:20:22 -17.689838 3.775730 BFGS: 19 12:20:22 -18.244043 3.612818 BFGS: 20 12:20:23 -18.773259 3.442584 BFGS: 21 12:20:23 -19.276407 3.265352 BFGS: 22 12:20:23 -19.763611 3.175442 BFGS: 23 12:20:23 -20.224519 2.969554 BFGS: 24 12:20:23 -20.654170 2.758685 BFGS: 25 12:20:23 -21.051826 2.542991 BFGS: 26 12:20:23 -21.416780 2.322694 BFGS: 27 12:20:23 -21.748364 2.098125 BFGS: 28 12:20:23 -22.045972 1.869752 BFGS: 29 12:20:23 -22.309075 1.638168 BFGS: 30 12:20:23 -22.537243 1.404077 BFGS: 31 12:20:23 -22.712472 1.058589 BFGS: 32 12:20:23 -22.855210 0.844267 BFGS: 33 12:20:23 -22.965545 0.626814 BFGS: 34 12:20:23 -23.044981 0.421682 BFGS: 35 12:20:23 -23.091611 0.200676 BFGS: 36 12:20:23 -23.105386 0.002429 BFGS: 37 12:20:23 -23.105387 0.000022 BFGS: 38 12:20:23 -23.105387 0.000000 Minimization converged after 38 steps. Maximum force component: 2.995219581880664e-26 eV/Angstrom Maximum stress component: 2.2446957860554788e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 1.55131133e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [8.52625236e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[3.97275240735181, 7.076399689712561e-32, -1.0484175307071466e-32], [3.853542295633668e-32, 3.97275240735181, -3.2994488509882845e-17], [-2.482319515763985e-32, -3.299448850988288e-17, 3.97275240735181]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.13944256e-27 -4.27888512e-27 1.05123098e-26] [ 2.13944256e-27 4.27888512e-27 -1.95433553e-27] [ 1.92126747e-26 -2.48758865e-43 2.99521958e-26] [-1.92126747e-26 1.06610942e-43 -1.28366554e-26] [-4.27888512e-27 5.52201824e-27 -4.58614454e-44] [-4.27888512e-27 -5.52205089e-27 4.58617165e-44]] stress = [-2.24469579e-10 -2.24469579e-10 -2.24469579e-10 -3.81890635e-26 -5.45941508e-28 -7.43160366e-44] energy per atom = -2.8881734161106967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0