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 15:07:35 -72.250572 4.719501 BFGS: 1 15:07:36 -72.872683 3.341650 BFGS: 2 15:07:36 -73.150558 21.777496 BFGS: 3 15:07:36 -73.547746 10.722037 BFGS: 4 15:07:36 -73.834298 2.484543 BFGS: 5 15:07:36 -74.027884 1.236790 BFGS: 6 15:07:36 -74.134372 0.919338 BFGS: 7 15:07:36 -74.152887 0.504372 BFGS: 8 15:07:36 -74.160478 0.455953 BFGS: 9 15:07:36 -74.166518 0.309103 BFGS: 10 15:07:36 -74.176618 0.267178 BFGS: 11 15:07:37 -74.183419 0.439310 BFGS: 12 15:07:37 -74.190330 0.672680 BFGS: 13 15:07:37 -74.197107 0.704651 BFGS: 14 15:07:37 -74.203864 0.462537 BFGS: 15 15:07:37 -74.208244 0.175384 BFGS: 16 15:07:37 -74.210849 0.123646 BFGS: 17 15:07:37 -74.212777 0.139065 BFGS: 18 15:07:37 -74.215267 0.198214 BFGS: 19 15:07:37 -74.217965 0.193346 BFGS: 20 15:07:37 -74.219936 0.166042 BFGS: 21 15:07:38 -74.221301 0.125898 BFGS: 22 15:07:38 -74.223051 0.116863 BFGS: 23 15:07:38 -74.224111 0.106216 BFGS: 24 15:07:38 -74.225181 0.071482 BFGS: 25 15:07:38 -74.225695 0.056738 BFGS: 26 15:07:38 -74.226080 0.050291 BFGS: 27 15:07:38 -74.226724 0.082041 BFGS: 28 15:07:38 -74.227829 0.118029 BFGS: 29 15:07:38 -74.229236 0.113483 BFGS: 30 15:07:38 -74.230220 0.067079 BFGS: 31 15:07:38 -74.230587 0.061716 BFGS: 32 15:07:38 -74.230867 0.070120 BFGS: 33 15:07:38 -74.231259 0.066738 BFGS: 34 15:07:38 -74.231721 0.062742 BFGS: 35 15:07:38 -74.232033 0.030550 BFGS: 36 15:07:38 -74.232152 0.022557 BFGS: 37 15:07:38 -74.232217 0.026720 BFGS: 38 15:07:38 -74.232304 0.028614 BFGS: 39 15:07:39 -74.232424 0.036107 BFGS: 40 15:07:39 -74.232529 0.032135 BFGS: 41 15:07:39 -74.232573 0.026576 BFGS: 42 15:07:39 -74.232591 0.025631 BFGS: 43 15:07:39 -74.232618 0.019809 BFGS: 44 15:07:39 -74.232654 0.014644 BFGS: 45 15:07:39 -74.232684 0.007544 BFGS: 46 15:07:39 -74.232696 0.002500 BFGS: 47 15:07:39 -74.232699 0.001938 BFGS: 48 15:07:39 -74.232700 0.002015 BFGS: 49 15:07:39 -74.232704 0.002279 BFGS: 50 15:07:39 -74.232710 0.003444 BFGS: 51 15:07:39 -74.232715 0.004562 BFGS: 52 15:07:39 -74.232717 0.004565 BFGS: 53 15:07:39 -74.232717 0.003752 BFGS: 54 15:07:40 -74.232717 0.001578 BFGS: 55 15:07:40 -74.232718 0.003008 BFGS: 56 15:07:40 -74.232718 0.008687 BFGS: 57 15:07:40 -74.232718 0.012292 BFGS: 58 15:07:40 -74.232719 0.012974 BFGS: 59 15:07:40 -74.232719 0.011486 BFGS: 60 15:07:40 -74.232721 0.007439 BFGS: 61 15:07:40 -74.232721 0.002249 BFGS: 62 15:07:40 -74.232722 0.000565 BFGS: 63 15:07:40 -74.232722 0.000419 BFGS: 64 15:07:40 -74.232722 0.000291 BFGS: 65 15:07:40 -74.232722 0.000326 BFGS: 66 15:07:40 -74.232722 0.000682 BFGS: 67 15:07:40 -74.232722 0.001200 BFGS: 68 15:07:41 -74.232722 0.001341 BFGS: 69 15:07:41 -74.232723 0.000800 BFGS: 70 15:07:41 -74.232723 0.000202 BFGS: 71 15:07:41 -74.232723 0.000022 BFGS: 72 15:07:41 -74.232723 0.000021 BFGS: 73 15:07:41 -74.232723 0.000021 BFGS: 74 15:07:41 -74.232723 0.000019 BFGS: 75 15:07:41 -74.232723 0.000016 BFGS: 76 15:07:41 -74.232723 0.000025 BFGS: 77 15:07:41 -74.232723 0.000024 BFGS: 78 15:07:42 -74.232723 0.000011 BFGS: 79 15:07:42 -74.232723 0.000002 BFGS: 80 15:07:42 -74.232723 0.000000 BFGS: 81 15:07:42 -74.232723 0.000000 BFGS: 82 15:07:42 -74.232723 0.000000 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