element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_3_ab3e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3229', '0.98706887', '2.0445534', '115.5185', '0.85559742', '0.33233973', '0.6034166', '0.22462083', '0.71379868', '0.75942292', '0.28200961', '0.13425466', '0.074679176', '0.76899283', '0.70697311', '0.043015736', '0.011411827', '0.17873324', '0.24490463', '0.41583632', '0.69426597'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.85559742 0. ] [0. 0.33233973 0.5 ] [0.17581924 0.22462083 0.88961792] [0.4909136 0.28200961 0.62516826] [0.66073296 0.76899283 0.36770607] [0.68554926 0.01141183 0.8642825 ] [0.85637269 0.41583632 0.55063866]] spacegroup = 3 cell = [[7.9928, 0, 0], [0, 4.267, 0], [-8.271539976051, 0, 4.3139311114795]] ========================================= Step Time Energy fmax BFGS: 0 16:30:38 -72.250572 4.7195 BFGS: 1 16:30:38 -72.872683 3.3417 BFGS: 2 16:30:38 -73.150558 21.7775 BFGS: 3 16:30:38 -73.547746 10.7220 BFGS: 4 16:30:39 -73.834298 2.4845 BFGS: 5 16:30:39 -74.027884 1.2368 BFGS: 6 16:30:39 -74.134372 0.9193 BFGS: 7 16:30:39 -74.152887 0.5044 BFGS: 8 16:30:39 -74.160478 0.4560 BFGS: 9 16:30:39 -74.166518 0.3091 BFGS: 10 16:30:39 -74.176618 0.2672 BFGS: 11 16:30:39 -74.183419 0.4393 BFGS: 12 16:30:39 -74.190330 0.6727 BFGS: 13 16:30:39 -74.197107 0.7047 BFGS: 14 16:30:39 -74.203864 0.4625 BFGS: 15 16:30:39 -74.208244 0.1754 BFGS: 16 16:30:39 -74.210849 0.1236 BFGS: 17 16:30:39 -74.212777 0.1391 BFGS: 18 16:30:39 -74.215267 0.1982 BFGS: 19 16:30:40 -74.217965 0.1933 BFGS: 20 16:30:40 -74.219936 0.1660 BFGS: 21 16:30:40 -74.221301 0.1259 BFGS: 22 16:30:40 -74.223051 0.1169 BFGS: 23 16:30:40 -74.224111 0.1062 BFGS: 24 16:30:40 -74.225181 0.0715 BFGS: 25 16:30:40 -74.225695 0.0567 BFGS: 26 16:30:40 -74.226080 0.0503 BFGS: 27 16:30:40 -74.226724 0.0820 BFGS: 28 16:30:40 -74.227829 0.1180 BFGS: 29 16:30:40 -74.229236 0.1135 BFGS: 30 16:30:40 -74.230220 0.0671 BFGS: 31 16:30:40 -74.230587 0.0617 BFGS: 32 16:30:41 -74.230867 0.0701 BFGS: 33 16:30:41 -74.231259 0.0667 BFGS: 34 16:30:41 -74.231721 0.0627 BFGS: 35 16:30:41 -74.232033 0.0305 BFGS: 36 16:30:41 -74.232152 0.0226 BFGS: 37 16:30:41 -74.232217 0.0267 BFGS: 38 16:30:41 -74.232304 0.0286 BFGS: 39 16:30:41 -74.232424 0.0361 BFGS: 40 16:30:41 -74.232529 0.0321 BFGS: 41 16:30:41 -74.232573 0.0266 BFGS: 42 16:30:41 -74.232591 0.0256 BFGS: 43 16:30:41 -74.232618 0.0198 BFGS: 44 16:30:41 -74.232654 0.0146 BFGS: 45 16:30:41 -74.232684 0.0075 BFGS: 46 16:30:41 -74.232696 0.0025 BFGS: 47 16:30:42 -74.232699 0.0019 BFGS: 48 16:30:42 -74.232700 0.0020 BFGS: 49 16:30:42 -74.232704 0.0023 BFGS: 50 16:30:42 -74.232710 0.0034 BFGS: 51 16:30:42 -74.232715 0.0046 BFGS: 52 16:30:42 -74.232717 0.0046 BFGS: 53 16:30:42 -74.232717 0.0038 BFGS: 54 16:30:42 -74.232717 0.0016 BFGS: 55 16:30:42 -74.232718 0.0030 BFGS: 56 16:30:42 -74.232718 0.0087 BFGS: 57 16:30:43 -74.232718 0.0123 BFGS: 58 16:30:43 -74.232719 0.0130 BFGS: 59 16:30:44 -74.232719 0.0115 BFGS: 60 16:30:44 -74.232721 0.0074 BFGS: 61 16:30:45 -74.232721 0.0022 BFGS: 62 16:30:45 -74.232722 0.0006 BFGS: 63 16:30:46 -74.232722 0.0004 BFGS: 64 16:30:46 -74.232722 0.0003 BFGS: 65 16:30:47 -74.232722 0.0003 BFGS: 66 16:30:47 -74.232722 0.0007 BFGS: 67 16:30:48 -74.232722 0.0012 BFGS: 68 16:30:48 -74.232722 0.0013 BFGS: 69 16:30:49 -74.232723 0.0008 BFGS: 70 16:30:49 -74.232723 0.0002 BFGS: 71 16:30:50 -74.232723 0.0000 BFGS: 72 16:30:50 -74.232723 0.0000 BFGS: 73 16:30:51 -74.232723 0.0000 BFGS: 74 16:30:51 -74.232723 0.0000 BFGS: 75 16:30:51 -74.232723 0.0000 BFGS: 76 16:30:52 -74.232723 0.0000 BFGS: 77 16:30:52 -74.232723 0.0000 BFGS: 78 16:30:53 -74.232723 0.0000 BFGS: 79 16:30:54 -74.232723 0.0000 BFGS: 80 16:30:54 -74.232723 0.0000 BFGS: 81 16:30:54 -74.232723 0.0000 BFGS: 82 16:30:55 -74.232723 0.0000 Minimization converged after 82 steps. Maximum force component: 7.0172163565560155e-09 eV/Angstrom Maximum stress component: 8.434684071429271e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[6.00494554e-36 8.71447263e-01 0.00000000e+00] [1.00000000e+00 3.50930442e-01 5.00000000e-01] [1.21533032e-01 2.23292197e-01 8.50258013e-01] [8.78466968e-01 2.23292197e-01 1.49741987e-01] [4.75555891e-01 2.67256173e-01 6.37838363e-01] [5.24444109e-01 2.67256173e-01 3.62161637e-01] [6.06606317e-01 7.47280073e-01 3.21696697e-01] [3.93393683e-01 7.47280073e-01 6.78303303e-01] [7.13096416e-01 9.99342456e-01 8.96020252e-01] [2.86903584e-01 9.99342456e-01 1.03979748e-01] [8.64410315e-01 4.48480240e-01 5.55242769e-01] [1.35589685e-01 4.48480240e-01 4.44757231e-01]] cellpar = Cell([[8.018099133614875, -3.625817233635804e-19, 0.15141300503989144], [-1.9169919528574814e-19, 4.293783668431642, 1.1807146316601413e-18], [-8.216165720573034, 1.5642982916248033e-18, 4.209973062852992]]) forces = [[ 1.23303170e-28 -2.76181200e-09 -7.59449494e-28] [ 2.48805213e-29 -5.57287555e-10 -1.53244230e-28] [ 3.28730266e-10 4.14302549e-09 -7.01721636e-09] [-3.28730266e-10 4.14302549e-09 7.01721636e-09] [-5.21556895e-09 2.20519466e-09 -1.92546608e-09] [ 5.21556895e-09 2.20519466e-09 1.92546608e-09] [-2.67266546e-09 2.33959266e-09 -3.65267001e-09] [ 2.67266546e-09 2.33959266e-09 3.65267001e-09] [-3.84793004e-09 -7.40316798e-10 -5.23543867e-09] [ 3.84793004e-09 -7.40316798e-10 5.23543867e-09] [-2.44379254e-10 -6.28794913e-09 6.61005718e-09] [ 2.44379254e-10 -6.28794913e-09 -6.61005718e-09]] stress = [ 1.85222888e-11 -8.43468407e-11 -5.20485004e-11 -2.68484569e-31 -3.20920766e-11 1.76789834e-30] energy per atom = -6.0900536416353725 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0