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 15:05:05 -156.567713 0.516354 BFGS: 1 15:05:06 -156.582504 0.488641 BFGS: 2 15:05:06 -156.635245 0.313725 BFGS: 3 15:05:06 -156.657991 0.219140 BFGS: 4 15:05:06 -156.677627 0.194816 BFGS: 5 15:05:06 -156.695094 0.209465 BFGS: 6 15:05:06 -156.720483 0.291070 BFGS: 7 15:05:06 -156.746594 0.302962 BFGS: 8 15:05:06 -156.773007 0.289062 BFGS: 9 15:05:06 -156.800579 0.267719 BFGS: 10 15:05:06 -156.827538 0.338545 BFGS: 11 15:05:06 -156.857714 0.398433 BFGS: 12 15:05:06 -156.881330 0.417453 BFGS: 13 15:05:06 -156.904054 0.429883 BFGS: 14 15:05:06 -156.926805 0.434129 BFGS: 15 15:05:06 -156.950139 0.430859 BFGS: 16 15:05:06 -156.974053 0.419439 BFGS: 17 15:05:06 -156.997983 0.393060 BFGS: 18 15:05:06 -157.021013 0.333459 BFGS: 19 15:05:06 -157.043101 0.516126 BFGS: 20 15:05:06 -157.070053 0.729789 BFGS: 21 15:05:06 -157.114850 0.717847 BFGS: 22 15:05:06 -157.170036 0.750684 BFGS: 23 15:05:06 -157.211760 0.514295 BFGS: 24 15:05:06 -157.243696 0.475780 BFGS: 25 15:05:06 -157.264857 0.350003 BFGS: 26 15:05:06 -157.276795 0.243154 BFGS: 27 15:05:06 -157.281950 0.236487 BFGS: 28 15:05:06 -157.287644 0.255815 BFGS: 29 15:05:06 -157.290798 0.235394 BFGS: 30 15:05:07 -157.292238 0.182245 BFGS: 31 15:05:07 -157.292667 0.147835 BFGS: 32 15:05:07 -157.292927 0.146110 BFGS: 33 15:05:07 -157.293097 0.157657 BFGS: 34 15:05:07 -157.293210 0.169682 BFGS: 35 15:05:07 -157.293275 0.177922 BFGS: 36 15:05:07 -157.293318 0.186748 BFGS: 37 15:05:07 -157.293329 0.188635 BFGS: 38 15:05:07 -157.293371 0.195043 BFGS: 39 15:05:07 -157.293407 0.198785 BFGS: 40 15:05:07 -157.293537 0.208150 BFGS: 41 15:05:07 -157.293804 0.220539 BFGS: 42 15:05:07 -157.294488 0.240165 BFGS: 43 15:05:07 -157.296086 0.265464 BFGS: 44 15:05:07 -157.299668 0.288205 BFGS: 45 15:05:08 -157.306160 0.277030 BFGS: 46 15:05:08 -157.314785 0.346660 BFGS: 47 15:05:08 -157.288092 0.199972 BFGS: 48 15:05:08 -157.325711 0.099286 BFGS: 49 15:05:08 -157.326289 0.050769 BFGS: 50 15:05:08 -157.326330 0.006254 BFGS: 51 15:05:08 -157.326325 0.007391 BFGS: 52 15:05:08 -157.326319 0.008565 BFGS: 53 15:05:08 -157.326316 0.009221 BFGS: 54 15:05:08 -157.326312 0.010163 BFGS: 55 15:05:08 -157.326312 0.010196 BFGS: 56 15:05:08 -157.326309 0.011121 BFGS: 57 15:05:08 -157.326306 0.011989 BFGS: 58 15:05:08 -157.326301 0.013441 BFGS: 59 15:05:08 -157.326294 0.014881 BFGS: 60 15:05:08 -157.326284 0.015280 BFGS: 61 15:05:09 -157.326278 0.012295 BFGS: 62 15:05:09 -157.326282 0.005780 BFGS: 63 15:05:09 -157.326292 0.001354 BFGS: 64 15:05:09 -157.326297 0.000066 BFGS: 65 15:05:09 -157.326298 0.000026 BFGS: 66 15:05:09 -157.326298 0.000001 BFGS: 67 15:05:09 -157.326298 0.000000 BFGS: 68 15:05:09 -157.326298 0.000000 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