element(s): ['H', 'Si'] AFLOW prototype label: AB_hP4_164_d_d Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8789', '1.4818119', '0.67598613', '0.93726379'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.32401387] [0.33333333 0.66666667 0.06273621]] spacegroup = 164 cell = [[3.8789, 0, 0], [-1.93945, 3.3592259387395, 0], [0, 0, 5.7478]] ========================================= Step Time Energy fmax BFGS: 0 11:42:34 -3.552498 17.278654 BFGS: 1 11:42:34 -6.094219 6.341896 BFGS: 2 11:42:34 -6.615963 2.389126 BFGS: 3 11:42:34 -6.731643 0.820753 BFGS: 4 11:42:34 -6.767503 0.648446 BFGS: 5 11:42:34 -6.789434 0.780136 BFGS: 6 11:42:34 -6.806465 0.599076 BFGS: 7 11:42:34 -6.817414 0.302097 BFGS: 8 11:42:34 -6.825083 0.293304 BFGS: 9 11:42:34 -6.830722 0.366532 BFGS: 10 11:42:34 -6.837407 0.439408 BFGS: 11 11:42:34 -6.844621 0.303170 BFGS: 12 11:42:34 -6.847277 0.121134 BFGS: 13 11:42:34 -6.847666 0.030891 BFGS: 14 11:42:34 -6.847703 0.027385 BFGS: 15 11:42:34 -6.847726 0.034499 BFGS: 16 11:42:34 -6.847824 0.052913 BFGS: 17 11:42:34 -6.848049 0.078737 BFGS: 18 11:42:35 -6.848732 0.125842 BFGS: 19 11:42:35 -6.850027 0.172419 BFGS: 20 11:42:35 -6.851479 0.203364 BFGS: 21 11:42:35 -6.853338 0.222194 BFGS: 22 11:42:35 -6.855732 0.228815 BFGS: 23 11:42:35 -6.858657 0.223460 BFGS: 24 11:42:35 -6.862034 0.206897 BFGS: 25 11:42:35 -6.865755 0.180033 BFGS: 26 11:42:35 -6.869697 0.143796 BFGS: 27 11:42:35 -6.873736 0.099719 BFGS: 28 11:42:35 -6.877260 0.107816 BFGS: 29 11:42:35 -6.878972 0.347376 BFGS: 30 11:42:35 -6.884714 0.246251 BFGS: 31 11:42:35 -6.889263 0.174833 BFGS: 32 11:42:35 -6.893256 0.132216 BFGS: 33 11:42:35 -6.896600 0.091070 BFGS: 34 11:42:35 -6.899073 0.079763 BFGS: 35 11:42:35 -6.900568 0.179508 BFGS: 36 11:42:35 -6.901591 0.180004 BFGS: 37 11:42:35 -6.903205 0.068692 BFGS: 38 11:42:35 -6.903337 0.039139 BFGS: 39 11:42:35 -6.903385 0.007810 BFGS: 40 11:42:35 -6.903388 0.001062 BFGS: 41 11:42:35 -6.903389 0.000201 BFGS: 42 11:42:35 -6.903389 0.000034 BFGS: 43 11:42:35 -6.903389 0.000007 BFGS: 44 11:42:35 -6.903389 0.000001 BFGS: 45 11:42:35 -6.903389 0.000000 BFGS: 46 11:42:35 -6.903389 0.000000 Minimization converged after 46 steps. Maximum force component: 2.1812717470400053e-09 eV/Angstrom Maximum stress component: 8.739048083695013e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.45776657] [0.66666666 0.33333334 0.54223343] [0.33333333 0.66666667 0.08286038] [0.66666666 0.33333334 0.91713962]] cellpar = Cell([[3.7592049468202755, -4.791491422942176e-18, 2.8597565604339143e-35], [-1.8796024734101378, 3.2555669819784865, 4.959324542702168e-35], [1.0733335967350706e-34, 1.5371864308339246e-34, 4.650372350123491]]) forces = [[-2.05132352e-32 1.33759871e-32 1.69573187e-09] [ 2.02719030e-32 -1.33759871e-32 -1.69573187e-09] [ 7.41372454e-31 -4.28031586e-31 -2.18127175e-09] [-7.41372454e-31 4.28031586e-31 2.18127175e-09]] stress = [ 2.29055000e-11 2.29055000e-11 -8.73904808e-11 -4.34215002e-33 3.09992232e-46 -1.30947130e-27] energy per atom = -1.6904797783748426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0