element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5839'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]] ========================================= Step Time Energy fmax BFGS: 0 16:08:49 -55.627446 16.832589 BFGS: 1 16:08:49 -57.893183 13.624833 BFGS: 2 16:08:49 -59.758941 11.429713 BFGS: 3 16:08:49 -61.349137 9.899856 BFGS: 4 16:08:49 -62.744392 8.796504 BFGS: 5 16:08:49 -63.996314 7.966856 BFGS: 6 16:08:49 -65.138301 7.316768 BFGS: 7 16:08:49 -66.192693 6.790228 BFGS: 8 16:08:49 -67.175465 6.356924 BFGS: 9 16:08:50 -68.099557 6.005956 BFGS: 10 16:08:50 -68.977546 5.743196 BFGS: 11 16:08:50 -69.824101 5.590525 BFGS: 12 16:08:50 -70.658268 5.583727 BFGS: 13 16:08:50 -71.505131 5.766278 BFGS: 14 16:08:50 -72.396872 6.194090 BFGS: 15 16:08:50 -73.503129 6.971610 BFGS: 16 16:08:50 -74.613835 6.238618 BFGS: 17 16:08:50 -74.418370 4.844430 BFGS: 18 16:08:50 -74.721284 3.635817 BFGS: 19 16:08:50 -74.124965 7.774810 BFGS: 20 16:08:50 -74.771290 1.977651 BFGS: 21 16:08:50 -74.759372 2.331795 BFGS: 22 16:08:50 -74.784909 0.227061 BFGS: 23 16:08:50 -74.785119 0.040815 BFGS: 24 16:08:50 -74.785122 0.000370 BFGS: 25 16:08:50 -74.785122 0.000001 BFGS: 26 16:08:50 -74.785122 0.000000 Minimization converged after 26 steps. Maximum force component: 9.784351596665492e-29 eV/Angstrom Maximum stress component: 3.4059221155378846e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.96684987e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.96684987e-35]] cellpar = Cell([[4.8959759898777815, 1.470730609589392e-32, 2.1642509036919372e-33], [1.8220024833672468e-32, 4.8959759898777815, -3.7997816247145016e-19], [-2.085621332381671e-33, -3.799781624714482e-19, 4.8959759898777815]]) forces = [[-1.25522932e-29 1.99549276e-29 -5.40714167e-29] [ 1.73800982e-29 -2.44608790e-29 3.08979524e-29] [ 5.14965874e-30 2.15641960e-29 7.43481980e-29] [ 3.02542451e-29 -1.54489762e-29 -1.28741468e-30] [-1.35178542e-29 1.67363909e-29 -9.78435160e-29] [-3.86224405e-29 -9.01190279e-30 2.57482937e-30] [-1.51271225e-29 -2.05986349e-29 -1.80238056e-29] [-9.65561013e-30 1.41213298e-29 9.65561013e-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]] stress = [-3.40592212e-13 -3.40592212e-13 -3.40592212e-13 -3.03907435e-31 4.38793930e-32 2.44379443e-50] energy per atom = -6.136086917686434 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0