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 17:17:33 -145.684096 8.316092 BFGS: 1 17:17:34 -149.128716 11.541552 BFGS: 2 17:17:34 -150.705326 4.469760 BFGS: 3 17:17:34 -151.509959 2.060602 BFGS: 4 17:17:34 -152.278250 1.251839 BFGS: 5 17:17:34 -152.643161 0.458643 BFGS: 6 17:17:34 -152.703887 0.499180 BFGS: 7 17:17:35 -152.721284 0.273725 BFGS: 8 17:17:35 -152.747705 0.273525 BFGS: 9 17:17:35 -152.773479 0.491561 BFGS: 10 17:17:35 -152.798291 0.331363 BFGS: 11 17:17:36 -152.805680 0.137849 BFGS: 12 17:17:36 -152.809604 0.129186 BFGS: 13 17:17:36 -152.815732 0.232744 BFGS: 14 17:17:37 -152.822228 0.274407 BFGS: 15 17:17:37 -152.843942 0.271495 BFGS: 16 17:17:37 -152.862176 0.259222 BFGS: 17 17:17:38 -152.880799 0.288196 BFGS: 18 17:17:39 -152.900678 0.321734 BFGS: 19 17:17:39 -152.921598 0.354633 BFGS: 20 17:17:39 -152.943324 0.382411 BFGS: 21 17:17:40 -152.965810 0.403885 BFGS: 22 17:17:41 -152.998498 0.416923 BFGS: 23 17:17:42 -153.054209 0.447653 BFGS: 24 17:17:42 -153.104232 0.456081 BFGS: 25 17:17:42 -153.146510 0.351858 BFGS: 26 17:17:43 -153.186538 0.277224 BFGS: 27 17:17:43 -153.223223 0.348560 BFGS: 28 17:17:43 -153.218885 3.041522 BFGS: 29 17:17:44 -153.247343 1.095485 BFGS: 30 17:17:44 -153.267568 0.175517 BFGS: 31 17:17:44 -153.292069 0.205127 BFGS: 32 17:17:44 -153.308169 0.219143 BFGS: 33 17:17:45 -153.318059 0.244843 BFGS: 34 17:17:46 -153.319916 0.311057 BFGS: 35 17:17:47 -153.323539 0.214779 BFGS: 36 17:17:48 -153.327377 0.198211 BFGS: 37 17:17:49 -153.345827 0.172971 BFGS: 38 17:17:50 -153.355027 0.181931 BFGS: 39 17:17:51 -153.359283 0.175163 BFGS: 40 17:17:51 -153.362877 0.205855 BFGS: 41 17:17:52 -153.370459 0.279225 BFGS: 42 17:17:53 -153.377456 0.297060 BFGS: 43 17:17:53 -153.385754 0.310113 BFGS: 44 17:17:54 -153.393755 0.312667 BFGS: 45 17:17:55 -153.401771 0.287639 BFGS: 46 17:17:56 -153.408432 0.267620 BFGS: 47 17:17:56 -153.414009 0.212136 BFGS: 48 17:17:58 -153.417829 0.171495 BFGS: 49 17:17:58 -153.420317 0.124939 BFGS: 50 17:18:00 -153.421103 0.096808 BFGS: 51 17:18:01 -153.421915 0.091577 BFGS: 52 17:18:02 -153.422816 0.149467 BFGS: 53 17:18:03 -153.423263 0.126773 BFGS: 54 17:18:04 -153.423590 0.099543 BFGS: 55 17:18:04 -153.424139 0.062925 BFGS: 56 17:18:05 -153.425041 0.056212 BFGS: 57 17:18:06 -153.425850 0.068816 BFGS: 58 17:18:06 -153.426524 0.051272 BFGS: 59 17:18:07 -153.426863 0.004024 BFGS: 60 17:18:07 -153.426861 0.001181 BFGS: 61 17:18:08 -153.426865 0.000282 BFGS: 62 17:18:10 -153.426866 0.000066 BFGS: 63 17:18:11 -153.426866 0.000020 BFGS: 64 17:18:11 -153.426865 0.000002 BFGS: 65 17:18:12 -153.426865 0.000001 BFGS: 66 17:18:13 -153.426865 0.000000 BFGS: 67 17:18:13 -153.426865 0.000000 BFGS: 68 17:18:13 -153.426865 0.000000 BFGS: 69 17:18:13 -153.426865 0.000000 Minimization converged after 69 steps. Maximum force component: 5.0425080797229846e-09 eV/Angstrom Maximum stress component: 9.858057956526424e-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([[6.233209976029142, 2.710157219711201e-35, -1.5865078470396062e-35], [6.188304966377791e-36, 6.233209976029143, 7.449976400358185e-18], [-2.571964234022126e-34, 9.882807712768605e-18, 8.571807246079127]]) forces = [[ 5.94051139e-11 5.94051139e-11 8.11443553e-29] [-5.94051139e-11 -5.94051139e-11 -6.42394463e-29] [ 5.94051139e-11 -5.94051139e-11 -7.43823917e-29] [-5.94051139e-11 5.94051139e-11 7.10014099e-29] [ 2.45856783e-30 2.62396990e-27 2.27588807e-09] [ 6.82878482e-44 -2.62396990e-27 -2.27588807e-09] [-2.45856783e-30 2.62396990e-27 2.27588807e-09] [ 6.82878482e-44 -2.62396990e-27 -2.27588807e-09] [ 1.98684065e-09 6.82125665e-10 -1.40420467e-09] [-1.98684065e-09 -6.82125665e-10 -1.40420467e-09] [ 6.82125665e-10 -1.98684065e-09 1.40420467e-09] [-6.82125665e-10 1.98684065e-09 1.40420467e-09] [ 1.98684065e-09 -6.82125665e-10 -1.40420467e-09] [-1.98684065e-09 6.82125665e-10 -1.40420467e-09] [ 6.82125665e-10 1.98684065e-09 1.40420467e-09] [-6.82125665e-10 -1.98684065e-09 1.40420467e-09] [-2.11399871e-09 -5.04250808e-09 1.58667246e-09] [ 2.11399871e-09 5.04250808e-09 1.58667246e-09] [-5.04250808e-09 2.11399871e-09 -1.58667246e-09] [ 5.04250808e-09 -2.11399871e-09 -1.58667246e-09] [-2.11399871e-09 5.04250808e-09 1.58667246e-09] [ 2.11399871e-09 -5.04250808e-09 1.58667246e-09] [-5.04250808e-09 -2.11399871e-09 -1.58667246e-09] [ 5.04250808e-09 2.11399871e-09 -1.58667246e-09]] stress = [ 2.02453620e-11 2.02453620e-11 -9.85805796e-11 -7.06826439e-26 6.20123787e-45 4.56136340e-60] energy per atom = -6.296779439698181 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0