element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:00:42 -66.386444 10.436455 BFGS: 1 16:00:42 -65.802680 6.324571 BFGS: 2 16:00:42 -68.231552 15.816712 BFGS: 3 16:00:42 -67.559578 8.715051 BFGS: 4 16:00:42 -68.601599 9.261442 BFGS: 5 16:00:42 -69.826854 8.321969 BFGS: 6 16:00:42 -70.937946 10.127349 BFGS: 7 16:00:42 -70.869055 8.909074 BFGS: 8 16:00:42 -71.590040 2.051209 BFGS: 9 16:00:42 -71.426017 9.071943 BFGS: 10 16:00:42 -71.629326 1.741452 BFGS: 11 16:00:42 -71.642592 0.933066 BFGS: 12 16:00:42 -71.677890 2.417796 BFGS: 13 16:00:42 -71.693119 2.085110 BFGS: 14 16:00:42 -71.730466 2.475696 BFGS: 15 16:00:42 -71.743587 0.536628 BFGS: 16 16:00:42 -71.748033 0.334467 BFGS: 17 16:00:42 -71.749443 0.403817 BFGS: 18 16:00:42 -71.752847 0.604577 BFGS: 19 16:00:42 -71.763164 0.624200 BFGS: 20 16:00:42 -71.770961 0.410292 BFGS: 21 16:00:42 -71.773743 0.094008 BFGS: 22 16:00:42 -71.773843 0.060564 BFGS: 23 16:00:42 -71.774178 0.220404 BFGS: 24 16:00:42 -71.774717 0.348503 BFGS: 25 16:00:42 -71.775199 0.322067 BFGS: 26 16:00:42 -71.775369 0.113193 BFGS: 27 16:00:43 -71.775391 0.033717 BFGS: 28 16:00:43 -71.775395 0.015160 BFGS: 29 16:00:43 -71.775395 0.002511 BFGS: 30 16:00:43 -71.775395 0.000430 BFGS: 31 16:00:43 -71.775395 0.000098 BFGS: 32 16:00:43 -71.775395 0.000016 BFGS: 33 16:00:43 -71.775395 0.000000 BFGS: 34 16:00:43 -71.775395 0.000000 Minimization converged after 34 steps. Maximum force component: 3.1576711161583804e-09 eV/Angstrom Maximum stress component: 1.286025476906756e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.21755827e-36 2.87650812e-01 0.00000000e+00] [0.00000000e+00 7.12349188e-01 0.00000000e+00] [7.38761842e-36 7.87650812e-01 5.00000000e-01] [0.00000000e+00 2.12349188e-01 5.00000000e-01] [5.00000000e-01 2.87650812e-01 5.00000000e-01] [5.00000000e-01 7.12349188e-01 5.00000000e-01] [5.00000000e-01 7.87650812e-01 5.03595919e-33] [5.00000000e-01 2.12349188e-01 0.00000000e+00] [2.31297864e-01 1.00000000e+00 2.69377813e-36] [7.68702136e-01 1.00000000e+00 0.00000000e+00] [2.31297864e-01 5.00000000e-01 5.00000000e-01] [7.68702136e-01 5.00000000e-01 5.00000000e-01] [7.31297864e-01 1.00000000e+00 5.00000000e-01] [2.68702136e-01 1.00000000e+00 5.00000000e-01] [7.31297864e-01 5.00000000e-01 0.00000000e+00] [2.68702136e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.47626559845253, 3.591497565112967e-53, 5.174921223056235e-37], [-1.5166753257470019e-52, 9.237482328603337, -1.0955328916864549e-16], [-1.618628421435167e-36, -5.720443351159054e-17, 4.895175353000339]]) forces = [[-2.70000740e-31 1.29465209e-09 -1.53541181e-26] [-5.40001480e-31 -1.29465209e-09 1.53541181e-26] [-2.12565156e-62 1.29465209e-09 -1.53541181e-26] [ 8.10002219e-31 -1.29465209e-09 1.53541181e-26] [-2.70000740e-31 1.29465209e-09 -1.53541181e-26] [-2.70000740e-31 -1.29465209e-09 1.53541181e-26] [-1.35000370e-31 1.29465209e-09 -1.53541181e-26] [ 8.10002219e-31 -1.29465209e-09 1.53541181e-26] [-3.15767112e-09 -1.76274770e-49 1.50844237e-32] [ 3.15767112e-09 -2.64412155e-49 2.26266355e-32] [-3.15767112e-09 -1.76274770e-49 1.50844237e-32] [ 3.15767112e-09 -3.52549541e-49 3.01688473e-32] [-3.15767112e-09 -3.52549541e-49 3.01688473e-32] [ 3.15767112e-09 -3.52549541e-49 3.01688473e-32] [-3.15767112e-09 -3.52549541e-49 3.01688473e-32] [ 3.15767112e-09 -3.52549541e-49 3.01688473e-32]] stress = [-1.99940860e-11 9.07921449e-11 1.28602548e-10 5.42168759e-26 9.19597323e-34 -1.22209806e-50] energy per atom = -4.4152274946690655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0