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 11:52:40 -18.633064 0.255425 BFGS: 1 11:52:40 -18.637977 0.248856 BFGS: 2 11:52:40 -18.665392 0.171567 BFGS: 3 11:52:40 -18.668409 0.161301 BFGS: 4 11:52:40 -18.684917 0.165509 BFGS: 5 11:52:40 -18.690551 0.178380 BFGS: 6 11:52:40 -18.696994 0.163910 BFGS: 7 11:52:40 -18.709014 0.207713 BFGS: 8 11:52:40 -18.719874 0.176378 BFGS: 9 11:52:40 -18.726382 0.155331 BFGS: 10 11:52:41 -18.730110 0.130962 BFGS: 11 11:52:41 -18.733562 0.109662 BFGS: 12 11:52:41 -18.736460 0.087260 BFGS: 13 11:52:41 -18.738385 0.083006 BFGS: 14 11:52:41 -18.739701 0.087150 BFGS: 15 11:52:41 -18.741265 0.093627 BFGS: 16 11:52:41 -18.743502 0.095434 BFGS: 17 11:52:41 -18.745666 0.080201 BFGS: 18 11:52:41 -18.746931 0.060373 BFGS: 19 11:52:41 -18.747595 0.052362 BFGS: 20 11:52:41 -18.748444 0.051147 BFGS: 21 11:52:41 -18.749640 0.062005 BFGS: 22 11:52:42 -18.750946 0.067762 BFGS: 23 11:52:42 -18.752011 0.056929 BFGS: 24 11:52:42 -18.752846 0.053961 BFGS: 25 11:52:42 -18.753571 0.055748 BFGS: 26 11:52:42 -18.754237 0.048362 BFGS: 27 11:52:42 -18.754659 0.029791 BFGS: 28 11:52:42 -18.754837 0.020722 BFGS: 29 11:52:42 -18.754936 0.017477 BFGS: 30 11:52:42 -18.755018 0.016878 BFGS: 31 11:52:42 -18.755082 0.016787 BFGS: 32 11:52:42 -18.755147 0.018403 BFGS: 33 11:52:42 -18.755223 0.018286 BFGS: 34 11:52:42 -18.755300 0.014432 BFGS: 35 11:52:43 -18.755346 0.012383 BFGS: 36 11:52:43 -18.755364 0.012535 BFGS: 37 11:52:43 -18.755378 0.012434 BFGS: 38 11:52:43 -18.755407 0.011918 BFGS: 39 11:52:43 -18.755472 0.018788 BFGS: 40 11:52:43 -18.755598 0.025528 BFGS: 41 11:52:43 -18.755765 0.024565 BFGS: 42 11:52:43 -18.755878 0.012988 BFGS: 43 11:52:43 -18.755906 0.002738 BFGS: 44 11:52:43 -18.755909 0.000583 BFGS: 45 11:52:43 -18.755909 0.000587 BFGS: 46 11:52:43 -18.755909 0.000580 BFGS: 47 11:52:43 -18.755909 0.000543 BFGS: 48 11:52:43 -18.755909 0.000473 BFGS: 49 11:52:44 -18.755909 0.000318 BFGS: 50 11:52:44 -18.755909 0.000234 BFGS: 51 11:52:44 -18.755910 0.000112 BFGS: 52 11:52:44 -18.755910 0.000027 BFGS: 53 11:52:44 -18.755910 0.000005 BFGS: 54 11:52:44 -18.755910 0.000000 BFGS: 55 11:52:44 -18.755910 0.000000 BFGS: 56 11:52:44 -18.755910 0.000000 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