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 14:59:02 -91.104665 0.464755 BFGS: 1 14:59:02 -91.114277 0.442851 BFGS: 2 14:59:02 -91.129692 0.366173 BFGS: 3 14:59:02 -91.138137 0.286283 BFGS: 4 14:59:02 -91.150857 0.314274 BFGS: 5 14:59:02 -91.162020 0.342064 BFGS: 6 14:59:02 -91.178226 0.345802 BFGS: 7 14:59:02 -91.196107 0.345238 BFGS: 8 14:59:02 -91.215945 0.334227 BFGS: 9 14:59:02 -91.236549 0.371322 BFGS: 10 14:59:03 -91.256698 0.388003 BFGS: 11 14:59:03 -91.276402 0.385225 BFGS: 12 14:59:03 -91.296863 0.383284 BFGS: 13 14:59:03 -91.319779 0.426930 BFGS: 14 14:59:03 -91.340649 0.393683 BFGS: 15 14:59:03 -91.362278 0.328095 BFGS: 16 14:59:03 -91.374073 0.241779 BFGS: 17 14:59:04 -91.381425 0.183788 BFGS: 18 14:59:04 -91.385856 0.174263 BFGS: 19 14:59:04 -91.389620 0.154599 BFGS: 20 14:59:04 -91.394540 0.183361 BFGS: 21 14:59:04 -91.401339 0.195376 BFGS: 22 14:59:04 -91.409464 0.207856 BFGS: 23 14:59:04 -91.414913 0.136966 BFGS: 24 14:59:04 -91.417743 0.104571 BFGS: 25 14:59:04 -91.419826 0.098944 BFGS: 26 14:59:05 -91.422598 0.154762 BFGS: 27 14:59:05 -91.426129 0.177071 BFGS: 28 14:59:05 -91.429702 0.162566 BFGS: 29 14:59:05 -91.432833 0.190715 BFGS: 30 14:59:05 -91.436279 0.180000 BFGS: 31 14:59:05 -91.440736 0.221409 BFGS: 32 14:59:05 -91.445436 0.219333 BFGS: 33 14:59:05 -91.449089 0.114876 BFGS: 34 14:59:06 -91.451244 0.101454 BFGS: 35 14:59:06 -91.452231 0.089226 BFGS: 36 14:59:06 -91.453354 0.092397 BFGS: 37 14:59:06 -91.454343 0.067323 BFGS: 38 14:59:06 -91.455266 0.069640 BFGS: 39 14:59:06 -91.456279 0.086988 BFGS: 40 14:59:06 -91.457778 0.102250 BFGS: 41 14:59:06 -91.460101 0.122896 BFGS: 42 14:59:06 -91.462863 0.109826 BFGS: 43 14:59:07 -91.465101 0.098518 BFGS: 44 14:59:07 -91.466210 0.066360 BFGS: 45 14:59:07 -91.466692 0.041436 BFGS: 46 14:59:07 -91.466959 0.033431 BFGS: 47 14:59:07 -91.467294 0.039376 BFGS: 48 14:59:07 -91.467814 0.062769 BFGS: 49 14:59:07 -91.468561 0.078020 BFGS: 50 14:59:07 -91.469528 0.067941 BFGS: 51 14:59:08 -91.470535 0.082096 BFGS: 52 14:59:08 -91.471701 0.088157 BFGS: 53 14:59:08 -91.473196 0.097194 BFGS: 54 14:59:08 -91.475174 0.129565 BFGS: 55 14:59:08 -91.477427 0.115122 BFGS: 56 14:59:08 -91.478641 0.043488 BFGS: 57 14:59:08 -91.479052 0.047937 BFGS: 58 14:59:08 -91.479199 0.041788 BFGS: 59 14:59:09 -91.479302 0.039237 BFGS: 60 14:59:09 -91.479651 0.029141 BFGS: 61 14:59:09 -91.479913 0.035896 BFGS: 62 14:59:09 -91.480301 0.034772 BFGS: 63 14:59:09 -91.480526 0.017442 BFGS: 64 14:59:09 -91.480613 0.007615 BFGS: 65 14:59:09 -91.480632 0.004959 BFGS: 66 14:59:09 -91.480635 0.002708 BFGS: 67 14:59:09 -91.480636 0.000765 BFGS: 68 14:59:10 -91.480636 0.000173 BFGS: 69 14:59:10 -91.480636 0.000048 BFGS: 70 14:59:10 -91.480636 0.000015 BFGS: 71 14:59:10 -91.480636 0.000004 BFGS: 72 14:59:10 -91.480636 0.000001 BFGS: 73 14:59:10 -91.480636 0.000000 BFGS: 74 14:59:10 -91.480636 0.000000 BFGS: 75 14:59:10 -91.480636 0.000000 BFGS: 76 14:59:11 -91.480636 0.000000 Minimization converged after 76 steps. Maximum force component: 7.588985773132608e-09 eV/Angstrom Maximum stress component: 1.3897833022066395e-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, -7.83451114246969e-21, 0.039983632272018794], [1.2922615583403598e-19, 8.209380551991778, 1.1975334938245897e-17], [-2.4102253729879153, 6.6060625023052346e-18, 4.424790865006982]]) forces = [[ 2.45480961e-09 4.89485833e-09 1.48169479e-09] [-2.45480961e-09 4.89485833e-09 -1.48169479e-09] [ 2.94029173e-09 -8.42418690e-10 1.78113972e-10] [-2.94029173e-09 -8.42418690e-10 -1.78113972e-10] [ 4.56089457e-10 6.85341353e-10 1.81077938e-09] [-4.56089457e-10 6.85341353e-10 -1.81077938e-09] [-1.17993456e-09 -8.06149619e-10 -9.69367242e-11] [ 1.17993456e-09 -8.06149619e-10 9.69367242e-11] [ 2.74690305e-09 3.65735764e-09 -1.36806099e-09] [-2.74690305e-09 3.65735764e-09 1.36806099e-09] [ 2.80924848e-09 -7.58898577e-09 1.39957206e-09] [-2.80924848e-09 -7.58898577e-09 -1.39957206e-09]] stress = [-1.62153799e-11 1.38978330e-10 -7.65749616e-11 -3.91405634e-26 3.17208986e-11 3.43648947e-27] energy per atom = -7.623386298334419 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0