element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_oC16_63_c_a_2c Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0858', '3.8669713', '1.2789228', '0.3266434', '0.70779223', '0.93969309'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0. 0.3266434 0.25 ] [0. 0. 0. ] [0. 0.70779223 0.25 ] [0. 0.93969309 0.25 ]] spacegroup = 63 cell = [[3.0858, 0, 0], [0, 11.9327, 0], [0, 0, 3.9465]] ========================================= Step Time Energy fmax BFGS: 0 11:10:52 -67.476205 2.0739 BFGS: 1 11:10:52 -67.893299 1.8282 BFGS: 2 11:10:52 -68.446104 1.3695 BFGS: 3 11:10:52 -68.870562 1.1218 BFGS: 4 11:10:52 -69.194220 1.1166 BFGS: 5 11:10:52 -69.328892 0.8019 BFGS: 6 11:10:53 -69.372847 0.8939 BFGS: 7 11:10:53 -69.482568 0.9389 BFGS: 8 11:10:53 -69.569828 0.9407 BFGS: 9 11:10:53 -69.643636 0.9312 BFGS: 10 11:10:53 -69.707500 0.9171 BFGS: 11 11:10:53 -69.763143 0.9010 BFGS: 12 11:10:53 -69.813026 0.8820 BFGS: 13 11:10:53 -69.858275 0.8613 BFGS: 14 11:10:53 -69.899729 0.8387 BFGS: 15 11:10:53 -69.937981 0.8141 BFGS: 16 11:10:53 -69.973019 0.8048 BFGS: 17 11:10:53 -70.005739 0.7788 BFGS: 18 11:10:53 -70.036264 0.7478 BFGS: 19 11:10:53 -70.064764 0.7121 BFGS: 20 11:10:53 -70.091312 0.6714 BFGS: 21 11:10:53 -70.115917 0.6258 BFGS: 22 11:10:53 -70.138591 0.5756 BFGS: 23 11:10:53 -70.159403 0.5215 BFGS: 24 11:10:53 -70.178483 0.4638 BFGS: 25 11:10:53 -70.195759 0.3921 BFGS: 26 11:10:53 -70.211081 0.3368 BFGS: 27 11:10:53 -70.225826 0.3485 BFGS: 28 11:10:53 -70.240296 0.3579 BFGS: 29 11:10:53 -70.254611 0.3651 BFGS: 30 11:10:53 -70.268777 0.3698 BFGS: 31 11:10:53 -70.282710 0.3717 BFGS: 32 11:10:53 -70.296253 0.3705 BFGS: 33 11:10:53 -70.309190 0.3653 BFGS: 34 11:10:54 -70.321469 0.3546 BFGS: 35 11:10:54 -70.332557 0.3356 BFGS: 36 11:10:54 -70.342705 0.3020 BFGS: 37 11:10:54 -70.352247 0.2658 BFGS: 38 11:10:54 -70.366802 0.2338 BFGS: 39 11:10:54 -70.382965 0.2318 BFGS: 40 11:10:54 -70.399740 0.2130 BFGS: 41 11:10:54 -70.416254 0.1887 BFGS: 42 11:10:54 -70.431912 0.1711 BFGS: 43 11:10:54 -70.446201 0.1407 BFGS: 44 11:10:54 -70.456528 0.1154 BFGS: 45 11:10:54 -70.463155 0.0999 BFGS: 46 11:10:54 -70.467511 0.0787 BFGS: 47 11:10:54 -70.470158 0.0535 BFGS: 48 11:10:54 -70.471330 0.0443 BFGS: 49 11:10:54 -70.471462 0.0443 BFGS: 50 11:10:54 -70.471526 0.0480 BFGS: 51 11:10:54 -70.471608 0.0492 BFGS: 52 11:10:54 -70.471807 0.0481 BFGS: 53 11:10:54 -70.472287 0.0427 BFGS: 54 11:10:54 -70.473222 0.0488 BFGS: 55 11:10:54 -70.474410 0.0505 BFGS: 56 11:10:54 -70.475155 0.0312 BFGS: 57 11:10:54 -70.475358 0.0118 BFGS: 58 11:10:54 -70.475383 0.0037 BFGS: 59 11:10:54 -70.475378 0.0013 BFGS: 60 11:10:54 -70.475369 0.0003 BFGS: 61 11:10:55 -70.475365 0.0001 BFGS: 62 11:10:55 -70.475365 0.0000 BFGS: 63 11:10:55 -70.475365 0.0000 BFGS: 64 11:10:55 -70.475365 0.0000 BFGS: 65 11:10:55 -70.475365 0.0000 BFGS: 66 11:10:55 -70.475365 0.0000 Minimization converged after 66 steps. Maximum force component: 5.27097801740146e-09 eV/Angstrom Maximum stress component: 3.9218967143189503e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 3.10121622e-01 2.50000000e-01] [0.00000000e+00 6.89878378e-01 7.50000000e-01] [5.00000000e-01 8.10121622e-01 2.50000000e-01] [5.00000000e-01 1.89878378e-01 7.50000000e-01] [0.00000000e+00 1.00000000e+00 2.81318390e-17] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.81318390e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.40718552e-37 7.41593964e-01 2.50000000e-01] [0.00000000e+00 2.58406036e-01 7.50000000e-01] [5.00000000e-01 2.41593964e-01 2.50000000e-01] [5.00000000e-01 7.58406036e-01 7.50000000e-01] [0.00000000e+00 9.36101222e-01 2.50000000e-01] [0.00000000e+00 6.38987779e-02 7.50000000e-01] [5.00000000e-01 4.36101222e-01 2.50000000e-01] [5.00000000e-01 5.63898778e-01 7.50000000e-01]] cellpar = Cell([[3.019255513374905, 3.4885520891562e-36, 0.0], [1.710522644848125e-35, 13.460666144370164, 0.0], [0.0, 0.0, 3.9649620681492204]]) forces = [[ 1.86075987e-32 -1.09251970e-09 0.00000000e+00] [ 1.86075987e-32 1.09251970e-09 0.00000000e+00] [ 1.86075987e-32 -1.09251970e-09 0.00000000e+00] [ 2.32594984e-32 1.09251970e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.30379936e-33 -3.98733329e-09 0.00000000e+00] [ 4.65189968e-33 3.98733329e-09 9.77438614e-32] [-1.86075987e-32 -3.98733329e-09 -9.77438614e-32] [ 5.06692894e-45 3.98733329e-09 1.95487723e-31] [ 6.69812858e-45 5.27097802e-09 0.00000000e+00] [-6.69812858e-45 -5.27097802e-09 0.00000000e+00] [ 6.69812858e-45 5.27097802e-09 0.00000000e+00] [-6.69812858e-45 -5.27097802e-09 0.00000000e+00]] stress = [3.92189671e-10 7.46929831e-11 2.16512366e-10 0.00000000e+00 0.00000000e+00 1.38820347e-45] energy per atom = -4.350389016395334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0