element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2306', '1.6197377', '0.99137766', '60.8125', '0.33360293', '0.24919048', '0.33280637', '0.52288072', '0.97272721', '0.064105141', '0.021899298', '0.98999827', '0.56484657', '0.52072699', '0.034510076', '0.56501465', '0.34868982', '0.061711359', '0.37970523', '0.31750856', '0.4367626', '0.28690918'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.66719363 0.24919048 0.33360293] [0.93589486 0.97272721 0.52288072] [0.43515343 0.98999827 0.0218993 ] [0.43498535 0.03451008 0.52072699] [0.62029477 0.06171136 0.34868982] [0.71309082 0.4367626 0.31750856]] spacegroup = 4 cell = [[5.1855, 0, 0], [0, 8.4722, 0], [-2.5508025461603, 0, 4.5664628248243]] ========================================= Step Time Energy fmax BFGS: 0 15:56:42 -91.104665 0.464755 BFGS: 1 15:56:42 -91.114277 0.442851 BFGS: 2 15:56:42 -91.129692 0.366173 BFGS: 3 15:56:42 -91.138137 0.286283 BFGS: 4 15:56:42 -91.150857 0.314274 BFGS: 5 15:56:42 -91.162020 0.342064 BFGS: 6 15:56:42 -91.178226 0.345802 BFGS: 7 15:56:43 -91.196107 0.345238 BFGS: 8 15:56:43 -91.215945 0.334227 BFGS: 9 15:56:43 -91.236549 0.371322 BFGS: 10 15:56:43 -91.256698 0.388003 BFGS: 11 15:56:44 -91.276402 0.385225 BFGS: 12 15:56:44 -91.296863 0.383284 BFGS: 13 15:56:44 -91.319779 0.426930 BFGS: 14 15:56:44 -91.340649 0.393683 BFGS: 15 15:56:44 -91.362278 0.328095 BFGS: 16 15:56:44 -91.374073 0.241779 BFGS: 17 15:56:44 -91.381425 0.183788 BFGS: 18 15:56:45 -91.385856 0.174263 BFGS: 19 15:56:45 -91.389620 0.154599 BFGS: 20 15:56:45 -91.394540 0.183361 BFGS: 21 15:56:45 -91.401339 0.195376 BFGS: 22 15:56:45 -91.409464 0.207856 BFGS: 23 15:56:46 -91.414913 0.136966 BFGS: 24 15:56:46 -91.417743 0.104571 BFGS: 25 15:56:46 -91.419826 0.098944 BFGS: 26 15:56:46 -91.422598 0.154762 BFGS: 27 15:56:47 -91.426129 0.177071 BFGS: 28 15:56:47 -91.429702 0.162566 BFGS: 29 15:56:47 -91.432833 0.190715 BFGS: 30 15:56:47 -91.436279 0.180000 BFGS: 31 15:56:47 -91.440736 0.221409 BFGS: 32 15:56:47 -91.445436 0.219333 BFGS: 33 15:56:47 -91.449089 0.114876 BFGS: 34 15:56:47 -91.451244 0.101454 BFGS: 35 15:56:47 -91.452231 0.089226 BFGS: 36 15:56:47 -91.453354 0.092397 BFGS: 37 15:56:48 -91.454343 0.067323 BFGS: 38 15:56:48 -91.455266 0.069640 BFGS: 39 15:56:48 -91.456279 0.086988 BFGS: 40 15:56:48 -91.457778 0.102250 BFGS: 41 15:56:48 -91.460101 0.122896 BFGS: 42 15:56:48 -91.462863 0.109826 BFGS: 43 15:56:48 -91.465101 0.098518 BFGS: 44 15:56:48 -91.466210 0.066360 BFGS: 45 15:56:48 -91.466692 0.041436 BFGS: 46 15:56:48 -91.466959 0.033431 BFGS: 47 15:56:48 -91.467294 0.039376 BFGS: 48 15:56:48 -91.467814 0.062769 BFGS: 49 15:56:48 -91.468561 0.078020 BFGS: 50 15:56:48 -91.469528 0.067941 BFGS: 51 15:56:48 -91.470535 0.082096 BFGS: 52 15:56:48 -91.471701 0.088157 BFGS: 53 15:56:48 -91.473196 0.097194 BFGS: 54 15:56:48 -91.475174 0.129565 BFGS: 55 15:56:48 -91.477427 0.115122 BFGS: 56 15:56:48 -91.478641 0.043488 BFGS: 57 15:56:48 -91.479052 0.047937 BFGS: 58 15:56:48 -91.479199 0.041788 BFGS: 59 15:56:48 -91.479302 0.039237 BFGS: 60 15:56:48 -91.479651 0.029141 BFGS: 61 15:56:48 -91.479913 0.035896 BFGS: 62 15:56:48 -91.480301 0.034772 BFGS: 63 15:56:48 -91.480526 0.017442 BFGS: 64 15:56:48 -91.480613 0.007615 BFGS: 65 15:56:48 -91.480632 0.004959 BFGS: 66 15:56:48 -91.480635 0.002708 BFGS: 67 15:56:48 -91.480636 0.000765 BFGS: 68 15:56:48 -91.480636 0.000173 BFGS: 69 15:56:48 -91.480636 0.000048 BFGS: 70 15:56:48 -91.480636 0.000015 BFGS: 71 15:56:48 -91.480636 0.000004 BFGS: 72 15:56:48 -91.480636 0.000001 BFGS: 73 15:56:48 -91.480636 0.000000 BFGS: 74 15:56:48 -91.480636 0.000000 BFGS: 75 15:56:48 -91.480636 0.000000 BFGS: 76 15:56:48 -91.480636 0.000000 Minimization converged after 76 steps. Maximum force component: 7.588928305213296e-09 eV/Angstrom Maximum stress component: 1.3898122859239502e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.64637206 0.24943859 0.30647014] [0.35362794 0.74943859 0.69352986] [0.90650909 0.96248169 0.48166372] [0.09349091 0.46248169 0.51833628] [0.3443662 0.98476745 0.04257431] [0.6556338 0.48476745 0.95742569] [0.4610745 0.04923938 0.59598785] [0.5389255 0.54923938 0.40401215] [0.59107956 0.06203807 0.35827615] [0.40892044 0.56203807 0.64172385] [0.73490139 0.4369348 0.29578208] [0.26509861 0.9369348 0.70421792]] cellpar = Cell([[4.969506110034778, -2.9527049653765565e-20, 0.03998363227194072], [7.589781001530621e-20, 8.209380551991783, 6.3733179395579384e-18], [-2.4102253729878433, 3.4582192814755036e-18, 4.424790865007021]]) forces = [[ 2.45479542e-09 4.89477263e-09 1.48170130e-09] [-2.45479542e-09 4.89477263e-09 -1.48170130e-09] [ 2.94032193e-09 -8.42395820e-10 1.78148578e-10] [-2.94032193e-09 -8.42395820e-10 -1.78148578e-10] [ 4.56096472e-10 6.85349211e-10 1.81071820e-09] [-4.56096472e-10 6.85349211e-10 -1.81071820e-09] [-1.17999077e-09 -8.06179026e-10 -9.69228125e-11] [ 1.17999077e-09 -8.06179026e-10 9.69228125e-11] [ 2.74694285e-09 3.65738309e-09 -1.36808874e-09] [-2.74694285e-09 3.65738309e-09 1.36808874e-09] [ 2.80925738e-09 -7.58892831e-09 1.39952321e-09] [-2.80925738e-09 -7.58892831e-09 -1.39952321e-09]] stress = [-1.62147615e-11 1.38981229e-10 -7.65727626e-11 4.82239843e-31 3.17212605e-11 3.34948327e-30] energy per atom = -7.623386298334421 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0