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 17:25:43 -156.567713 0.516354 BFGS: 1 17:25:43 -156.582504 0.488641 BFGS: 2 17:25:44 -156.635245 0.313725 BFGS: 3 17:25:44 -156.657991 0.219140 BFGS: 4 17:25:44 -156.677627 0.194816 BFGS: 5 17:25:45 -156.695094 0.209465 BFGS: 6 17:25:45 -156.720483 0.291070 BFGS: 7 17:25:46 -156.746594 0.302962 BFGS: 8 17:25:46 -156.773007 0.289062 BFGS: 9 17:25:46 -156.800579 0.267719 BFGS: 10 17:25:46 -156.827538 0.338545 BFGS: 11 17:25:47 -156.857714 0.398433 BFGS: 12 17:25:47 -156.881330 0.417453 BFGS: 13 17:25:47 -156.904054 0.429883 BFGS: 14 17:25:47 -156.926805 0.434129 BFGS: 15 17:25:48 -156.950139 0.430859 BFGS: 16 17:25:48 -156.974053 0.419439 BFGS: 17 17:25:48 -156.997983 0.393060 BFGS: 18 17:25:49 -157.021013 0.333459 BFGS: 19 17:25:49 -157.043101 0.516126 BFGS: 20 17:25:50 -157.070053 0.729789 BFGS: 21 17:25:50 -157.114850 0.717847 BFGS: 22 17:25:51 -157.170036 0.750684 BFGS: 23 17:25:51 -157.211760 0.514295 BFGS: 24 17:25:52 -157.243696 0.475780 BFGS: 25 17:25:52 -157.264857 0.350003 BFGS: 26 17:25:52 -157.276795 0.243154 BFGS: 27 17:25:53 -157.281950 0.236487 BFGS: 28 17:25:53 -157.287644 0.255815 BFGS: 29 17:25:54 -157.290798 0.235394 BFGS: 30 17:25:55 -157.292238 0.182245 BFGS: 31 17:25:55 -157.292667 0.147835 BFGS: 32 17:25:56 -157.292927 0.146110 BFGS: 33 17:25:56 -157.293097 0.157657 BFGS: 34 17:25:57 -157.293210 0.169682 BFGS: 35 17:25:57 -157.293275 0.177922 BFGS: 36 17:25:57 -157.293318 0.186748 BFGS: 37 17:25:58 -157.293329 0.188635 BFGS: 38 17:25:58 -157.293371 0.195043 BFGS: 39 17:25:58 -157.293407 0.198785 BFGS: 40 17:25:59 -157.293537 0.208150 BFGS: 41 17:25:59 -157.293804 0.220539 BFGS: 42 17:25:59 -157.294488 0.240165 BFGS: 43 17:26:00 -157.296086 0.265464 BFGS: 44 17:26:00 -157.299668 0.288205 BFGS: 45 17:26:00 -157.306160 0.277030 BFGS: 46 17:26:01 -157.314785 0.346660 BFGS: 47 17:26:01 -157.288092 0.199972 BFGS: 48 17:26:02 -157.325711 0.099286 BFGS: 49 17:26:02 -157.326289 0.050769 BFGS: 50 17:26:03 -157.326330 0.006254 BFGS: 51 17:26:04 -157.326325 0.007391 BFGS: 52 17:26:04 -157.326319 0.008565 BFGS: 53 17:26:04 -157.326316 0.009221 BFGS: 54 17:26:05 -157.326312 0.010163 BFGS: 55 17:26:05 -157.326312 0.010197 BFGS: 56 17:26:06 -157.326309 0.011121 BFGS: 57 17:26:07 -157.326306 0.011989 BFGS: 58 17:26:07 -157.326301 0.013441 BFGS: 59 17:26:07 -157.326294 0.014881 BFGS: 60 17:26:08 -157.326284 0.015280 BFGS: 61 17:26:08 -157.326278 0.012294 BFGS: 62 17:26:08 -157.326282 0.005779 BFGS: 63 17:26:09 -157.326292 0.001354 BFGS: 64 17:26:09 -157.326297 0.000066 BFGS: 65 17:26:10 -157.326298 0.000026 BFGS: 66 17:26:10 -157.326298 0.000001 BFGS: 67 17:26:10 -157.326298 0.000000 BFGS: 68 17:26:10 -157.326298 0.000000 Minimization converged after 68 steps. Maximum force component: 2.129515864599761e-09 eV/Angstrom Maximum stress component: 2.3934015075318684e-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([6.894203232698045, 6.894203232698045, 6.894203232698045]) forces = [[ 3.83492208e-10 3.83492208e-10 3.83492208e-10] [-3.83492208e-10 -3.83492208e-10 3.83492208e-10] [-3.83492208e-10 3.83492208e-10 -3.83492208e-10] [ 3.83492208e-10 -3.83492208e-10 -3.83492208e-10] [ 1.37440986e-09 2.12951586e-09 1.02388730e-09] [-1.37440986e-09 -2.12951586e-09 1.02388730e-09] [-1.37440986e-09 2.12951586e-09 -1.02388730e-09] [ 1.37440986e-09 -2.12951586e-09 -1.02388730e-09] [ 1.02388730e-09 1.37440986e-09 2.12951586e-09] [ 1.02388730e-09 -1.37440986e-09 -2.12951586e-09] [-1.02388730e-09 -1.37440986e-09 2.12951586e-09] [-1.02388730e-09 1.37440986e-09 -2.12951586e-09] [ 2.12951586e-09 1.02388730e-09 1.37440986e-09] [-2.12951586e-09 1.02388730e-09 -1.37440986e-09] [ 2.12951586e-09 -1.02388730e-09 -1.37440986e-09] [-2.12951586e-09 -1.02388730e-09 1.37440986e-09] [ 1.50665803e-09 1.50665803e-09 1.50665803e-09] [-1.50665803e-09 -1.50665803e-09 1.50665803e-09] [-1.50665803e-09 1.50665803e-09 -1.50665803e-09] [ 1.50665803e-09 -1.50665803e-09 -1.50665803e-09] [ 3.64950924e-10 3.64950924e-10 3.64950924e-10] [-3.64950924e-10 -3.64950924e-10 3.64950924e-10] [-3.64950924e-10 3.64950924e-10 -3.64950924e-10] [ 3.64950924e-10 -3.64950924e-10 -3.64950924e-10]] stress = [2.39340151e-11 2.39340151e-11 2.39340151e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.459255794499559 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0