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 12:54:48 -3.552498 17.278654 BFGS: 1 12:54:48 -6.094219 6.341896 BFGS: 2 12:54:48 -6.615963 2.389126 BFGS: 3 12:54:48 -6.731643 0.820753 BFGS: 4 12:54:48 -6.767503 0.648446 BFGS: 5 12:54:48 -6.789434 0.780136 BFGS: 6 12:54:48 -6.806465 0.599076 BFGS: 7 12:54:48 -6.817414 0.302097 BFGS: 8 12:54:48 -6.825083 0.293304 BFGS: 9 12:54:48 -6.830722 0.366532 BFGS: 10 12:54:48 -6.837407 0.439408 BFGS: 11 12:54:48 -6.844621 0.303170 BFGS: 12 12:54:48 -6.847277 0.121134 BFGS: 13 12:54:48 -6.847666 0.030891 BFGS: 14 12:54:48 -6.847703 0.027385 BFGS: 15 12:54:48 -6.847726 0.034499 BFGS: 16 12:54:48 -6.847824 0.052913 BFGS: 17 12:54:48 -6.848049 0.078737 BFGS: 18 12:54:48 -6.848732 0.125842 BFGS: 19 12:54:48 -6.850027 0.172419 BFGS: 20 12:54:48 -6.851479 0.203364 BFGS: 21 12:54:49 -6.853338 0.222194 BFGS: 22 12:54:49 -6.855732 0.228815 BFGS: 23 12:54:49 -6.858657 0.223460 BFGS: 24 12:54:49 -6.862034 0.206897 BFGS: 25 12:54:49 -6.865755 0.180033 BFGS: 26 12:54:49 -6.869697 0.143796 BFGS: 27 12:54:49 -6.873736 0.099719 BFGS: 28 12:54:49 -6.877260 0.107816 BFGS: 29 12:54:49 -6.878972 0.347376 BFGS: 30 12:54:49 -6.884714 0.246251 BFGS: 31 12:54:49 -6.889263 0.174833 BFGS: 32 12:54:49 -6.893256 0.132216 BFGS: 33 12:54:49 -6.896600 0.091070 BFGS: 34 12:54:49 -6.899073 0.079763 BFGS: 35 12:54:49 -6.900568 0.179508 BFGS: 36 12:54:49 -6.901591 0.180004 BFGS: 37 12:54:49 -6.903205 0.068692 BFGS: 38 12:54:49 -6.903337 0.039139 BFGS: 39 12:54:49 -6.903385 0.007810 BFGS: 40 12:54:49 -6.903388 0.001062 BFGS: 41 12:54:49 -6.903389 0.000201 BFGS: 42 12:54:49 -6.903389 0.000034 BFGS: 43 12:54:49 -6.903389 0.000007 BFGS: 44 12:54:49 -6.903389 0.000001 BFGS: 45 12:54:49 -6.903389 0.000000 BFGS: 46 12:54:49 -6.903389 0.000000 Minimization converged after 46 steps. Maximum force component: 2.1812592042567444e-09 eV/Angstrom Maximum stress component: 8.738929078485356e-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([[3.759204946820276, -1.2038339720052424e-17, -6.116633926709244e-36], [-1.879602473410138, 3.2555669819784883, -7.878784501376538e-36], [-1.4216841769745544e-35, -2.1647189654997767e-35, 4.650372350123488]]) forces = [[-5.30930794e-33 1.67199838e-33 1.69571281e-09] [ 1.15839446e-32 -1.33759871e-32 -1.69571281e-09] [-9.88496606e-31 8.56063172e-31 -2.18125920e-09] [ 9.88496606e-31 -8.56063172e-31 2.18125920e-09]] stress = [ 2.29058725e-11 2.29058725e-11 -8.73892908e-11 3.25661252e-33 7.52082446e-33 5.97768370e-27] energy per atom = -1.690479778374843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0