element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP24_198_ab_2a Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2413', '0.1469944', '0.27586633', '0.018237281', '0.6395963', '0.65590675', '0.054502155'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.1469944 0.1469944 0.1469944 ] [0.6395963 0.65590675 0.05450215] [0.27586633 0.27586633 0.27586633] [0.01823728 0.01823728 0.01823728]] spacegroup = 198 cell = [[7.2413, 0, 0], [0, 7.2413, 0], [0, 0, 7.2413]] ========================================= Step Time Energy fmax BFGS: 0 20:31:08 -156.567713 0.5164 BFGS: 1 20:31:09 -156.582504 0.4886 BFGS: 2 20:31:09 -156.635245 0.3137 BFGS: 3 20:31:09 -156.657991 0.2191 BFGS: 4 20:31:09 -156.677627 0.1948 BFGS: 5 20:31:09 -156.695094 0.2095 BFGS: 6 20:31:09 -156.720483 0.2911 BFGS: 7 20:31:09 -156.746594 0.3030 BFGS: 8 20:31:09 -156.773007 0.2891 BFGS: 9 20:31:09 -156.800579 0.2677 BFGS: 10 20:31:09 -156.827538 0.3385 BFGS: 11 20:31:09 -156.857714 0.3984 BFGS: 12 20:31:09 -156.881330 0.4175 BFGS: 13 20:31:09 -156.904054 0.4299 BFGS: 14 20:31:09 -156.926805 0.4341 BFGS: 15 20:31:09 -156.950139 0.4309 BFGS: 16 20:31:09 -156.974053 0.4194 BFGS: 17 20:31:09 -156.997983 0.3931 BFGS: 18 20:31:09 -157.021013 0.3335 BFGS: 19 20:31:09 -157.043101 0.5161 BFGS: 20 20:31:09 -157.070053 0.7298 BFGS: 21 20:31:09 -157.114850 0.7178 BFGS: 22 20:31:09 -157.170036 0.7507 BFGS: 23 20:31:09 -157.211760 0.5143 BFGS: 24 20:31:09 -157.243696 0.4758 BFGS: 25 20:31:09 -157.264857 0.3500 BFGS: 26 20:31:09 -157.276795 0.2432 BFGS: 27 20:31:09 -157.281950 0.2365 BFGS: 28 20:31:09 -157.287644 0.2558 BFGS: 29 20:31:09 -157.290798 0.2354 BFGS: 30 20:31:09 -157.292238 0.1822 BFGS: 31 20:31:09 -157.292667 0.1478 BFGS: 32 20:31:09 -157.292927 0.1461 BFGS: 33 20:31:09 -157.293097 0.1577 BFGS: 34 20:31:10 -157.293210 0.1697 BFGS: 35 20:31:10 -157.293275 0.1779 BFGS: 36 20:31:10 -157.293318 0.1867 BFGS: 37 20:31:10 -157.293329 0.1886 BFGS: 38 20:31:10 -157.293371 0.1950 BFGS: 39 20:31:10 -157.293407 0.1988 BFGS: 40 20:31:10 -157.293537 0.2082 BFGS: 41 20:31:10 -157.293804 0.2205 BFGS: 42 20:31:10 -157.294488 0.2402 BFGS: 43 20:31:10 -157.296086 0.2655 BFGS: 44 20:31:10 -157.299668 0.2882 BFGS: 45 20:31:10 -157.306160 0.2770 BFGS: 46 20:31:10 -157.314785 0.3467 BFGS: 47 20:31:10 -157.288092 0.2000 BFGS: 48 20:31:10 -157.325711 0.0993 BFGS: 49 20:31:10 -157.326289 0.0508 BFGS: 50 20:31:10 -157.326330 0.0063 BFGS: 51 20:31:10 -157.326325 0.0074 BFGS: 52 20:31:10 -157.326319 0.0086 BFGS: 53 20:31:10 -157.326316 0.0092 BFGS: 54 20:31:10 -157.326312 0.0102 BFGS: 55 20:31:10 -157.326312 0.0102 BFGS: 56 20:31:10 -157.326309 0.0111 BFGS: 57 20:31:10 -157.326306 0.0120 BFGS: 58 20:31:10 -157.326301 0.0134 BFGS: 59 20:31:10 -157.326294 0.0149 BFGS: 60 20:31:10 -157.326284 0.0153 BFGS: 61 20:31:10 -157.326278 0.0123 BFGS: 62 20:31:10 -157.326282 0.0058 BFGS: 63 20:31:10 -157.326292 0.0014 BFGS: 64 20:31:10 -157.326297 0.0001 BFGS: 65 20:31:10 -157.326298 0.0000 BFGS: 66 20:31:10 -157.326298 0.0000 BFGS: 67 20:31:11 -157.326298 0.0000 BFGS: 68 20:31:11 -157.326298 0.0000 Minimization converged after 68 steps. Maximum force component: 2.1283350660398326e-09 eV/Angstrom Maximum stress component: 2.425998285421837e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.1587364 0.1587364 0.1587364 ] [0.3412636 0.8412636 0.6587364 ] [0.8412636 0.6587364 0.3412636 ] [0.6587364 0.3412636 0.8412636 ] [0.63821193 0.67451152 0.01835987] [0.86178807 0.32548848 0.51835987] [0.36178807 0.17451152 0.48164013] [0.13821193 0.82548848 0.98164013] [0.01835987 0.63821193 0.67451152] [0.51835987 0.86178807 0.32548848] [0.48164013 0.36178807 0.17451152] [0.98164013 0.13821193 0.82548848] [0.67451152 0.01835987 0.63821193] [0.32548848 0.51835987 0.86178807] [0.17451152 0.48164013 0.36178807] [0.82548848 0.98164013 0.13821193] [0.29296523 0.29296523 0.29296523] [0.20703477 0.70703477 0.79296523] [0.70703477 0.79296523 0.20703477] [0.79296523 0.20703477 0.70703477] [0.02438241 0.02438241 0.02438241] [0.47561759 0.97561759 0.52438241] [0.97561759 0.52438241 0.47561759] [0.52438241 0.47561759 0.97561759]] cellpar = Cell([6.8942032326987075, 6.8942032326987075, 6.8942032326987075]) forces = [[ 3.83413548e-10 3.83413548e-10 3.83413548e-10] [-3.83413548e-10 -3.83413548e-10 3.83413548e-10] [-3.83413548e-10 3.83413548e-10 -3.83413548e-10] [ 3.83413548e-10 -3.83413548e-10 -3.83413548e-10] [ 1.37368223e-09 2.12833507e-09 1.02809165e-09] [-1.37368223e-09 -2.12833507e-09 1.02809165e-09] [-1.37368223e-09 2.12833507e-09 -1.02809165e-09] [ 1.37368223e-09 -2.12833507e-09 -1.02809165e-09] [ 1.02809165e-09 1.37368223e-09 2.12833507e-09] [ 1.02809165e-09 -1.37368223e-09 -2.12833507e-09] [-1.02809165e-09 -1.37368223e-09 2.12833507e-09] [-1.02809165e-09 1.37368223e-09 -2.12833507e-09] [ 2.12833507e-09 1.02809165e-09 1.37368223e-09] [-2.12833507e-09 1.02809165e-09 -1.37368223e-09] [ 2.12833507e-09 -1.02809165e-09 -1.37368223e-09] [-2.12833507e-09 -1.02809165e-09 1.37368223e-09] [ 1.50808087e-09 1.50808087e-09 1.50808087e-09] [-1.50808087e-09 -1.50808087e-09 1.50808087e-09] [-1.50808087e-09 1.50808087e-09 -1.50808087e-09] [ 1.50808087e-09 -1.50808087e-09 -1.50808087e-09] [ 3.65251119e-10 3.65251119e-10 3.65251119e-10] [-3.65251119e-10 -3.65251119e-10 3.65251119e-10] [-3.65251119e-10 3.65251119e-10 -3.65251119e-10] [ 3.65251119e-10 -3.65251119e-10 -3.65251119e-10]] stress = [2.42599829e-11 2.42599829e-11 2.42599829e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.459255794499646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0