element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_116_eij_j Parameter names: ['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6077', '1.2285213', '0.32350573', '0.61245358', '0.30928485', '0.33451123', '0.92969747', '0.53893147', '0.23999312', '0.90370434'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.32350573 0.32350573 0.25 ] [0. 0.5 0.61245358] [0.30928485 0.33451123 0.92969747] [0.53893147 0.23999312 0.90370434]] spacegroup = 116 cell = [[6.6077, 0, 0], [0, 6.6077, 0], [0, 0, 8.1177]] ========================================= Step Time Energy fmax BFGS: 0 15:42:30 -145.684096 8.3161 BFGS: 1 15:42:31 -149.128716 11.5416 BFGS: 2 15:42:32 -150.705326 4.4698 BFGS: 3 15:42:33 -151.509959 2.0606 BFGS: 4 15:42:34 -152.278250 1.2518 BFGS: 5 15:42:35 -152.643161 0.4586 BFGS: 6 15:42:35 -152.703887 0.4992 BFGS: 7 15:42:37 -152.721284 0.2737 BFGS: 8 15:42:38 -152.747705 0.2735 BFGS: 9 15:42:39 -152.773479 0.4916 BFGS: 10 15:42:40 -152.798291 0.3314 BFGS: 11 15:42:40 -152.805680 0.1378 BFGS: 12 15:42:42 -152.809604 0.1292 BFGS: 13 15:42:43 -152.815732 0.2327 BFGS: 14 15:42:44 -152.822228 0.2744 BFGS: 15 15:42:45 -152.843942 0.2715 BFGS: 16 15:42:46 -152.862176 0.2592 BFGS: 17 15:42:48 -152.880799 0.2882 BFGS: 18 15:42:49 -152.900678 0.3217 BFGS: 19 15:42:51 -152.921598 0.3546 BFGS: 20 15:42:53 -152.943324 0.3824 BFGS: 21 15:42:55 -152.965810 0.4039 BFGS: 22 15:42:57 -152.998498 0.4169 BFGS: 23 15:42:58 -153.054209 0.4477 BFGS: 24 15:42:59 -153.104232 0.4561 BFGS: 25 15:43:00 -153.146510 0.3519 BFGS: 26 15:43:01 -153.186538 0.2772 BFGS: 27 15:43:02 -153.223223 0.3486 BFGS: 28 15:43:03 -153.218885 3.0415 BFGS: 29 15:43:04 -153.247343 1.0955 BFGS: 30 15:43:05 -153.267568 0.1755 BFGS: 31 15:43:06 -153.292069 0.2051 BFGS: 32 15:43:07 -153.308169 0.2191 BFGS: 33 15:43:08 -153.318059 0.2448 BFGS: 34 15:43:08 -153.319916 0.3111 BFGS: 35 15:43:09 -153.323539 0.2148 BFGS: 36 15:43:10 -153.327377 0.1982 BFGS: 37 15:43:11 -153.345827 0.1730 BFGS: 38 15:43:12 -153.355027 0.1819 BFGS: 39 15:43:13 -153.359283 0.1752 BFGS: 40 15:43:13 -153.362877 0.2059 BFGS: 41 15:43:14 -153.370459 0.2792 BFGS: 42 15:43:15 -153.377456 0.2971 BFGS: 43 15:43:16 -153.385754 0.3101 BFGS: 44 15:43:18 -153.393755 0.3127 BFGS: 45 15:43:19 -153.401771 0.2876 BFGS: 46 15:43:19 -153.408432 0.2676 BFGS: 47 15:43:21 -153.414009 0.2121 BFGS: 48 15:43:22 -153.417829 0.1715 BFGS: 49 15:43:23 -153.420317 0.1249 BFGS: 50 15:43:24 -153.421103 0.0968 BFGS: 51 15:43:25 -153.421915 0.0916 BFGS: 52 15:43:26 -153.422816 0.1495 BFGS: 53 15:43:27 -153.423263 0.1268 BFGS: 54 15:43:28 -153.423590 0.0995 BFGS: 55 15:43:29 -153.424139 0.0629 BFGS: 56 15:43:30 -153.425041 0.0562 BFGS: 57 15:43:31 -153.425850 0.0688 BFGS: 58 15:43:32 -153.426524 0.0513 BFGS: 59 15:43:33 -153.426863 0.0040 BFGS: 60 15:43:34 -153.426861 0.0012 BFGS: 61 15:43:35 -153.426865 0.0003 BFGS: 62 15:43:36 -153.426866 0.0001 BFGS: 63 15:43:37 -153.426866 0.0000 BFGS: 64 15:43:37 -153.426865 0.0000 BFGS: 65 15:43:38 -153.426865 0.0000 BFGS: 66 15:43:39 -153.426865 0.0000 BFGS: 67 15:43:40 -153.426865 0.0000 BFGS: 68 15:43:41 -153.426865 0.0000 BFGS: 69 15:43:42 -153.426865 0.0000 Minimization converged after 69 steps. Maximum force component: 5.044200845552281e-09 eV/Angstrom Maximum stress component: 9.882806970346888e-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 = [[0.37245805 0.37245805 0.25 ] [0.62754195 0.62754195 0.25 ] [0.37245805 0.62754195 0.75 ] [0.62754195 0.37245805 0.75 ] [1. 0.5 0.66909053] [0.5 1. 0.33090947] [1. 0.5 0.16909053] [0.5 1. 0.83090947] [0.29706695 0.30350656 0.96752989] [0.70293305 0.69649344 0.96752989] [0.30350656 0.70293305 0.03247011] [0.69649344 0.29706695 0.03247011] [0.29706695 0.69649344 0.46752989] [0.70293305 0.30350656 0.46752989] [0.30350656 0.29706695 0.53247011] [0.69649344 0.70293305 0.53247011] [0.52988111 0.23641355 0.8931924 ] [0.47011889 0.76358645 0.8931924 ] [0.23641355 0.47011889 0.1068076 ] [0.76358645 0.52988111 0.1068076 ] [0.52988111 0.76358645 0.3931924 ] [0.47011889 0.23641355 0.3931924 ] [0.23641355 0.52988111 0.6068076 ] [0.76358645 0.47011889 0.6068076 ]] cellpar = Cell([[6.233209976029039, 5.234059817981037e-35, -5.136468809293748e-36], [3.031704820410614e-35, 6.233209976029044, -2.2306784269447996e-18], [-4.503769816247587e-35, -2.2952883832121442e-18, 8.57180724607902]]) forces = [[ 6.03812606e-11 6.03812606e-11 -1.48466740e-29] [-6.03812606e-11 -6.03812606e-11 2.16086376e-29] [ 6.03812606e-11 -6.03812606e-11 1.82276558e-29] [-6.03812606e-11 6.03812606e-11 -2.66801103e-29] [-1.19746215e-44 -6.10424849e-28 2.27907179e-09] [ 1.22928392e-30 6.09041905e-28 -2.27907179e-09] [-1.19746215e-44 -6.10271189e-28 2.27907179e-09] [-1.22928392e-30 6.12115115e-28 -2.27907179e-09] [ 1.98423186e-09 6.80331744e-10 -1.40572887e-09] [-1.98423186e-09 -6.80331744e-10 -1.40572887e-09] [ 6.80331744e-10 -1.98423186e-09 1.40572887e-09] [-6.80331744e-10 1.98423186e-09 1.40572887e-09] [ 1.98423186e-09 -6.80331744e-10 -1.40572887e-09] [-1.98423186e-09 6.80331744e-10 -1.40572887e-09] [ 6.80331744e-10 1.98423186e-09 1.40572887e-09] [-6.80331744e-10 -1.98423186e-09 1.40572887e-09] [-2.11424740e-09 -5.04420085e-09 1.58817280e-09] [ 2.11424740e-09 5.04420085e-09 1.58817280e-09] [-5.04420085e-09 2.11424740e-09 -1.58817280e-09] [ 5.04420085e-09 -2.11424740e-09 -1.58817280e-09] [-2.11424740e-09 5.04420085e-09 1.58817280e-09] [ 2.11424740e-09 -5.04420085e-09 1.58817280e-09] [-5.04420085e-09 -2.11424740e-09 -1.58817280e-09] [ 5.04420085e-09 2.11424740e-09 -1.58817280e-09]] stress = [ 2.00318577e-11 2.00318577e-11 -9.88280697e-11 -1.33601434e-26 1.08723690e-45 1.23171172e-61] energy per atom = -6.296779439698111 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0