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 18:56:50 -67.476205 2.073866 BFGS: 1 18:56:50 -67.893299 1.828202 BFGS: 2 18:56:51 -68.446104 1.369489 BFGS: 3 18:56:51 -68.870562 1.121825 BFGS: 4 18:56:51 -69.194220 1.116638 BFGS: 5 18:56:51 -69.328892 0.801938 BFGS: 6 18:56:51 -69.372847 0.893929 BFGS: 7 18:56:51 -69.482568 0.938934 BFGS: 8 18:56:51 -69.569828 0.940726 BFGS: 9 18:56:51 -69.643636 0.931247 BFGS: 10 18:56:51 -69.707500 0.917060 BFGS: 11 18:56:51 -69.763143 0.900991 BFGS: 12 18:56:51 -69.813026 0.882010 BFGS: 13 18:56:51 -69.858275 0.861268 BFGS: 14 18:56:51 -69.899729 0.838714 BFGS: 15 18:56:51 -69.937981 0.814086 BFGS: 16 18:56:51 -69.973019 0.804772 BFGS: 17 18:56:51 -70.005739 0.778753 BFGS: 18 18:56:51 -70.036264 0.747846 BFGS: 19 18:56:51 -70.064764 0.712134 BFGS: 20 18:56:51 -70.091312 0.671449 BFGS: 21 18:56:51 -70.115917 0.625810 BFGS: 22 18:56:51 -70.138591 0.575592 BFGS: 23 18:56:51 -70.159403 0.521459 BFGS: 24 18:56:51 -70.178483 0.463775 BFGS: 25 18:56:51 -70.195759 0.392122 BFGS: 26 18:56:51 -70.211081 0.336816 BFGS: 27 18:56:51 -70.225826 0.348496 BFGS: 28 18:56:51 -70.240296 0.357938 BFGS: 29 18:56:51 -70.254611 0.365076 BFGS: 30 18:56:51 -70.268777 0.369760 BFGS: 31 18:56:51 -70.282710 0.371726 BFGS: 32 18:56:51 -70.296253 0.370520 BFGS: 33 18:56:52 -70.309190 0.365337 BFGS: 34 18:56:52 -70.321469 0.354576 BFGS: 35 18:56:52 -70.332557 0.335562 BFGS: 36 18:56:52 -70.342705 0.301998 BFGS: 37 18:56:52 -70.352247 0.265772 BFGS: 38 18:56:52 -70.366802 0.233760 BFGS: 39 18:56:52 -70.382965 0.231833 BFGS: 40 18:56:52 -70.399740 0.213035 BFGS: 41 18:56:52 -70.416254 0.188735 BFGS: 42 18:56:52 -70.431912 0.171140 BFGS: 43 18:56:52 -70.446201 0.140735 BFGS: 44 18:56:52 -70.456528 0.115425 BFGS: 45 18:56:52 -70.463155 0.099873 BFGS: 46 18:56:52 -70.467511 0.078701 BFGS: 47 18:56:52 -70.470158 0.053482 BFGS: 48 18:56:52 -70.471330 0.044345 BFGS: 49 18:56:52 -70.471462 0.044343 BFGS: 50 18:56:52 -70.471526 0.048014 BFGS: 51 18:56:52 -70.471608 0.049157 BFGS: 52 18:56:52 -70.471807 0.048136 BFGS: 53 18:56:52 -70.472287 0.042660 BFGS: 54 18:56:52 -70.473222 0.048769 BFGS: 55 18:56:52 -70.474410 0.050532 BFGS: 56 18:56:52 -70.475155 0.031229 BFGS: 57 18:56:52 -70.475358 0.011770 BFGS: 58 18:56:52 -70.475383 0.003727 BFGS: 59 18:56:52 -70.475378 0.001324 BFGS: 60 18:56:52 -70.475369 0.000329 BFGS: 61 18:56:52 -70.475365 0.000101 BFGS: 62 18:56:53 -70.475365 0.000016 BFGS: 63 18:56:53 -70.475365 0.000001 BFGS: 64 18:56:53 -70.475365 0.000000 BFGS: 65 18:56:53 -70.475365 0.000000 BFGS: 66 18:56:53 -70.475365 0.000000 Minimization converged after 66 steps. Maximum force component: 8.722062714687082e-09 eV/Angstrom Maximum stress component: 4.3128397950277163e-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] [0.00000000e+00 7.41593964e-01 2.50000000e-01] [1.34594103e-36 2.58406036e-01 7.50000000e-01] [5.00000000e-01 2.41593964e-01 2.50000000e-01] [5.00000000e-01 7.58406036e-01 7.50000000e-01] [4.71465070e-36 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([[3.019255513340529, -1.1562503065544915e-36, 0.0], [1.7081408149475408e-36, 13.460666147817848, 0.0], [0.0, 0.0, 3.9649620676465247]]) forces = [[-1.86075987e-32 -1.47831092e-09 -9.77438614e-32] [ 3.72151975e-32 1.47831092e-09 1.95487723e-31] [-3.72151975e-32 -1.47831092e-09 -1.95487723e-31] [ 1.86075987e-32 1.47831092e-09 1.95487723e-31] [ 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] [-5.31171142e-46 -4.18578922e-09 0.00000000e+00] [-1.86075987e-32 4.18578922e-09 9.77438614e-32] [-5.31171142e-46 -4.18578922e-09 0.00000000e+00] [-3.72151975e-32 4.18578922e-09 1.95487723e-31] [ 1.10681828e-45 8.72206271e-09 0.00000000e+00] [-1.10681828e-45 -8.72206271e-09 0.00000000e+00] [ 1.10681828e-45 8.72206271e-09 0.00000000e+00] [-1.10681828e-45 -8.72206271e-09 0.00000000e+00]] stress = [ 4.31283980e-10 1.85382143e-10 2.36541047e-10 0.00000000e+00 0.00000000e+00 -3.18019648e-28] energy per atom = -4.350389016394788 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0