element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_33_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.097', '1.3947224', '1.0023936', '0.9872638', '0.45381962', '0.29653077', '0.84060886', '0.79860566', '0.45389665', '0.95649465', '0.37519346', '0.99958257'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.9872638 0.45381962 0.29653077] [0.84060886 0.79860566 0.45389665] [0.95649465 0.37519346 0.99958257]] spacegroup = 33 cell = [[5.097, 0, 0], [0, 7.1089, 0], [0, 0, 5.1092]] ========================================= Step Time Energy fmax BFGS: 0 19:02:06 -18.633064 0.2554 BFGS: 1 19:02:06 -18.637977 0.2489 BFGS: 2 19:02:06 -18.665392 0.1716 BFGS: 3 19:02:06 -18.668409 0.1613 BFGS: 4 19:02:06 -18.684917 0.1655 BFGS: 5 19:02:06 -18.690551 0.1784 BFGS: 6 19:02:06 -18.696994 0.1639 BFGS: 7 19:02:06 -18.709014 0.2077 BFGS: 8 19:02:06 -18.719874 0.1764 BFGS: 9 19:02:06 -18.726382 0.1553 BFGS: 10 19:02:06 -18.730110 0.1310 BFGS: 11 19:02:06 -18.733562 0.1097 BFGS: 12 19:02:06 -18.736460 0.0873 BFGS: 13 19:02:06 -18.738385 0.0830 BFGS: 14 19:02:06 -18.739701 0.0872 BFGS: 15 19:02:06 -18.741265 0.0936 BFGS: 16 19:02:06 -18.743502 0.0954 BFGS: 17 19:02:06 -18.745666 0.0802 BFGS: 18 19:02:06 -18.746931 0.0604 BFGS: 19 19:02:06 -18.747595 0.0524 BFGS: 20 19:02:06 -18.748444 0.0511 BFGS: 21 19:02:06 -18.749640 0.0620 BFGS: 22 19:02:06 -18.750946 0.0678 BFGS: 23 19:02:06 -18.752011 0.0569 BFGS: 24 19:02:06 -18.752846 0.0540 BFGS: 25 19:02:06 -18.753571 0.0557 BFGS: 26 19:02:06 -18.754237 0.0484 BFGS: 27 19:02:06 -18.754659 0.0298 BFGS: 28 19:02:06 -18.754837 0.0207 BFGS: 29 19:02:06 -18.754936 0.0175 BFGS: 30 19:02:06 -18.755018 0.0169 BFGS: 31 19:02:06 -18.755082 0.0168 BFGS: 32 19:02:06 -18.755147 0.0184 BFGS: 33 19:02:06 -18.755223 0.0183 BFGS: 34 19:02:06 -18.755300 0.0144 BFGS: 35 19:02:06 -18.755346 0.0124 BFGS: 36 19:02:06 -18.755364 0.0125 BFGS: 37 19:02:06 -18.755378 0.0124 BFGS: 38 19:02:06 -18.755407 0.0119 BFGS: 39 19:02:06 -18.755472 0.0188 BFGS: 40 19:02:06 -18.755598 0.0255 BFGS: 41 19:02:06 -18.755765 0.0246 BFGS: 42 19:02:06 -18.755878 0.0130 BFGS: 43 19:02:06 -18.755906 0.0027 BFGS: 44 19:02:06 -18.755909 0.0006 BFGS: 45 19:02:06 -18.755909 0.0006 BFGS: 46 19:02:06 -18.755909 0.0006 BFGS: 47 19:02:06 -18.755909 0.0005 BFGS: 48 19:02:06 -18.755909 0.0005 BFGS: 49 19:02:06 -18.755909 0.0003 BFGS: 50 19:02:06 -18.755909 0.0002 BFGS: 51 19:02:06 -18.755910 0.0001 BFGS: 52 19:02:06 -18.755910 0.0000 BFGS: 53 19:02:06 -18.755910 0.0000 BFGS: 54 19:02:06 -18.755910 0.0000 BFGS: 55 19:02:06 -18.755910 0.0000 BFGS: 56 19:02:06 -18.755910 0.0000 Minimization converged after 56 steps. Maximum force component: 5.494485508933389e-10 eV/Angstrom Maximum stress component: 2.1967532000176564e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.97974429 0.44479992 0.30548885] [0.02025571 0.55520008 0.80548885] [0.47974429 0.05520008 0.30548885] [0.52025571 0.94479992 0.80548885] [0.8448101 0.80019608 0.44504558] [0.1551899 0.19980392 0.94504558] [0.3448101 0.69980392 0.44504558] [0.6551899 0.30019608 0.94504558] [0.95097047 0.37535503 0.99947556] [0.04902953 0.62464497 0.49947556] [0.45097047 0.12464497 0.99947556] [0.54902953 0.87535503 0.49947556]] cellpar = Cell([5.015815604843688, 6.800594902369193, 4.9599468698233515]) forces = [[-7.20621722e-11 -7.46649895e-11 -1.28630362e-11] [ 7.20621722e-11 7.46649895e-11 -1.28630362e-11] [-7.20621722e-11 7.46649895e-11 -1.28630362e-11] [ 7.20621722e-11 -7.46649895e-11 -1.28630362e-11] [-3.92622338e-10 3.38906508e-10 4.99435565e-11] [ 3.92622338e-10 -3.38906508e-10 4.99435565e-11] [-3.92622338e-10 -3.38906508e-10 4.99435565e-11] [ 3.92622338e-10 3.38906508e-10 4.99435565e-11] [-5.49448551e-10 1.50107590e-10 -3.70800959e-11] [ 5.49448551e-10 -1.50107590e-10 -3.70800959e-11] [-5.49448551e-10 -1.50107590e-10 -3.70800959e-11] [ 5.49448551e-10 1.50107590e-10 -3.70800959e-11]] stress = [ 1.13561200e-11 -2.19675320e-11 9.84025004e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5629924632942538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0