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 15:05:06 -55.627446 16.832589 BFGS: 1 15:05:07 -57.893183 13.624833 BFGS: 2 15:05:07 -59.758941 11.429713 BFGS: 3 15:05:07 -61.349137 9.899856 BFGS: 4 15:05:08 -62.744392 8.796504 BFGS: 5 15:05:08 -63.996314 7.966856 BFGS: 6 15:05:09 -65.138301 7.316768 BFGS: 7 15:05:09 -66.192693 6.790228 BFGS: 8 15:05:10 -67.175465 6.356924 BFGS: 9 15:05:10 -68.099557 6.005956 BFGS: 10 15:05:10 -68.977546 5.743196 BFGS: 11 15:05:11 -69.824101 5.590525 BFGS: 12 15:05:11 -70.658268 5.583727 BFGS: 13 15:05:11 -71.505131 5.766278 BFGS: 14 15:05:12 -72.396872 6.194090 BFGS: 15 15:05:12 -73.503129 6.971610 BFGS: 16 15:05:12 -74.613835 6.238618 BFGS: 17 15:05:12 -74.418370 4.844430 BFGS: 18 15:05:12 -74.721284 3.635817 BFGS: 19 15:05:12 -74.124965 7.774810 BFGS: 20 15:05:12 -74.771290 1.977651 BFGS: 21 15:05:12 -74.759372 2.331795 BFGS: 22 15:05:12 -74.784909 0.227061 BFGS: 23 15:05:12 -74.785119 0.040815 BFGS: 24 15:05:12 -74.785122 0.000370 BFGS: 25 15:05:12 -74.785122 0.000001 BFGS: 26 15:05:12 -74.785122 0.000000 Minimization converged after 26 steps. Maximum force component: 4.505951393198343e-29 eV/Angstrom Maximum stress component: 3.5516187403935035e-10 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] [2.79506177e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.895975989874663, -1.0161500172885165e-32, -2.4300852619604846e-32], [-4.018265725482916e-32, 4.895975989874663, 2.0348091290055243e-17], [2.89151643247181e-32, 2.0348091290055194e-17, 4.895975989874663]]) forces = [[-2.31734643e-29 -1.54489762e-29 -1.93112203e-29] [ 1.28741468e-29 -1.70582446e-29 -4.50595139e-29] [-1.80238056e-29 -1.28741468e-29 2.44608790e-29] [ 3.08979524e-29 -1.80238056e-29 7.72448810e-30] [ 5.14965874e-30 4.37720992e-29 -3.21853671e-29] [ 7.72448810e-30 -1.99549276e-29 -1.99549276e-29] [-3.21853671e-29 -3.60476111e-29 -9.01190279e-30] [-1.28741468e-29 1.02993175e-29 -3.34727818e-29] [ 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 = [-3.55161874e-10 -3.55161874e-10 -3.55161874e-10 -3.34894695e-27 -6.14311502e-31 -7.76048210e-49] energy per atom = -6.13608691768609 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0