element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 18:22:26 -396.244370 5.6240 BFGS: 1 18:22:26 -399.396822 1.4271 BFGS: 2 18:22:26 -399.740865 0.5639 BFGS: 3 18:22:26 -399.796723 0.5916 BFGS: 4 18:22:26 -399.815923 0.5837 BFGS: 5 18:22:26 -399.853121 0.5460 BFGS: 6 18:22:26 -399.892276 0.4996 BFGS: 7 18:22:26 -399.929894 0.4591 BFGS: 8 18:22:26 -399.967356 0.4237 BFGS: 9 18:22:26 -400.004536 0.3924 BFGS: 10 18:22:26 -400.041403 0.3648 BFGS: 11 18:22:26 -400.077968 0.3402 BFGS: 12 18:22:26 -400.114236 0.3177 BFGS: 13 18:22:26 -400.150234 0.2968 BFGS: 14 18:22:26 -400.185960 0.2845 BFGS: 15 18:22:26 -400.221362 0.2972 BFGS: 16 18:22:26 -400.256363 0.3059 BFGS: 17 18:22:26 -400.290863 0.3111 BFGS: 18 18:22:26 -400.324764 0.3132 BFGS: 19 18:22:26 -400.357937 0.3126 BFGS: 20 18:22:26 -400.390318 0.3095 BFGS: 21 18:22:26 -400.421743 0.3039 BFGS: 22 18:22:26 -400.452160 0.2965 BFGS: 23 18:22:26 -400.481381 0.2871 BFGS: 24 18:22:26 -400.509310 0.2758 BFGS: 25 18:22:26 -400.535795 0.2629 BFGS: 26 18:22:26 -400.560779 0.2616 BFGS: 27 18:22:26 -400.584161 0.2695 BFGS: 28 18:22:26 -400.605862 0.2771 BFGS: 29 18:22:26 -400.625805 0.2842 BFGS: 30 18:22:26 -400.643890 0.2908 BFGS: 31 18:22:26 -400.660041 0.2965 BFGS: 32 18:22:26 -400.674217 0.3015 BFGS: 33 18:22:26 -400.686392 0.3056 BFGS: 34 18:22:26 -400.696551 0.3088 BFGS: 35 18:22:26 -400.704726 0.3104 BFGS: 36 18:22:26 -400.711060 0.3098 BFGS: 37 18:22:26 -400.715799 0.3062 BFGS: 38 18:22:26 -400.719757 0.2972 BFGS: 39 18:22:26 -400.724133 0.2815 BFGS: 40 18:22:26 -400.733481 0.2431 BFGS: 41 18:22:26 -400.742857 0.2038 BFGS: 42 18:22:26 -400.752448 0.1643 BFGS: 43 18:22:26 -400.761543 0.1322 BFGS: 44 18:22:26 -400.769248 0.1099 BFGS: 45 18:22:26 -400.774801 0.0739 BFGS: 46 18:22:26 -400.777657 0.0525 BFGS: 47 18:22:26 -400.779278 0.0388 BFGS: 48 18:22:26 -400.781877 0.0402 BFGS: 49 18:22:26 -400.783082 0.0414 BFGS: 50 18:22:26 -400.783970 0.0354 BFGS: 51 18:22:26 -400.784899 0.0254 BFGS: 52 18:22:26 -400.786142 0.0181 BFGS: 53 18:22:26 -400.787115 0.0074 BFGS: 54 18:22:26 -400.787497 0.0062 BFGS: 55 18:22:26 -400.787563 0.0045 BFGS: 56 18:22:26 -400.787573 0.0033 BFGS: 57 18:22:26 -400.787578 0.0021 BFGS: 58 18:22:26 -400.787580 0.0011 BFGS: 59 18:22:26 -400.787581 0.0006 BFGS: 60 18:22:26 -400.787581 0.0002 BFGS: 61 18:22:26 -400.787581 0.0001 BFGS: 62 18:22:26 -400.787581 0.0000 BFGS: 63 18:22:26 -400.787581 0.0000 BFGS: 64 18:22:26 -400.787581 0.0000 BFGS: 65 18:22:26 -400.787581 0.0000 BFGS: 66 18:22:26 -400.787581 0.0000 BFGS: 67 18:22:26 -400.787581 0.0000 Minimization converged after 67 steps. Maximum force component: 3.915363936422888e-09 eV/Angstrom Maximum stress component: 3.5242827513234877e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.42491231e-01 0.00000000e+00 0.00000000e+00] [7.57508769e-01 0.00000000e+00 0.00000000e+00] [3.48254064e-33 2.42491231e-01 0.00000000e+00] [4.06233723e-34 7.57508769e-01 0.00000000e+00] [2.57508769e-01 5.00000000e-01 5.00000000e-01] [7.42491231e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.57508769e-01 5.00000000e-01] [5.00000000e-01 7.42491231e-01 5.00000000e-01] [8.62931672e-01 5.98445153e-01 9.01154796e-01] [1.37068328e-01 4.01554847e-01 9.01154796e-01] [4.01554847e-01 8.62931672e-01 9.01154796e-01] [5.98445153e-01 1.37068328e-01 9.01154796e-01] [1.37068328e-01 5.98445153e-01 9.88452043e-02] [8.62931672e-01 4.01554847e-01 9.88452043e-02] [5.98445153e-01 8.62931672e-01 9.88452043e-02] [4.01554847e-01 1.37068328e-01 9.88452043e-02] [6.37068328e-01 9.01554847e-01 5.98845204e-01] [3.62931672e-01 9.84451530e-02 5.98845204e-01] [9.84451530e-02 6.37068328e-01 5.98845204e-01] [9.01554847e-01 3.62931672e-01 5.98845204e-01] [3.62931672e-01 9.01554847e-01 4.01154796e-01] [6.37068328e-01 9.84451530e-02 4.01154796e-01] [9.01554847e-01 6.37068328e-01 4.01154796e-01] [9.84451530e-02 3.62931672e-01 4.01154796e-01] [8.08082224e-01 6.16551304e-01 6.22247988e-01] [1.91917776e-01 3.83448696e-01 6.22247988e-01] [3.83448696e-01 8.08082224e-01 6.22247988e-01] [6.16551304e-01 1.91917776e-01 6.22247988e-01] [1.91917776e-01 6.16551304e-01 3.77752012e-01] [8.08082224e-01 3.83448696e-01 3.77752012e-01] [6.16551304e-01 8.08082224e-01 3.77752012e-01] [3.83448696e-01 1.91917776e-01 3.77752012e-01] [6.91917776e-01 8.83448696e-01 8.77752012e-01] [3.08082224e-01 1.16551304e-01 8.77752012e-01] [1.16551304e-01 6.91917776e-01 8.77752012e-01] [8.83448696e-01 3.08082224e-01 8.77752012e-01] [3.08082224e-01 8.83448696e-01 1.22247988e-01] [6.91917776e-01 1.16551304e-01 1.22247988e-01] [8.83448696e-01 6.91917776e-01 1.22247988e-01] [1.16551304e-01 3.08082224e-01 1.22247988e-01]] cellpar = Cell([[11.70747001157866, -1.7239952971904546e-36, 3.684293659269211e-38], [-1.9821455740002684e-37, 11.707470011578657, -5.84062326782744e-18], [-4.43915396009056e-37, -2.7406001003697145e-18, 5.1441981683825855]]) forces = [[ 8.65834255e-31 -1.15444567e-30 5.07257103e-31] [-3.30642037e-67 -1.15444567e-30 4.05805682e-30] [-1.15444567e-30 1.15444567e-30 6.34071379e-32] [-1.15444567e-30 -2.30889135e-30 -2.02902841e-30] [-1.15444567e-30 1.15444567e-30 -8.11611365e-30] [ 6.95692493e-67 -2.30889135e-30 -7.60885654e-30] [ 5.77222837e-31 -5.77222837e-31 4.81894248e-30] [ 1.73166851e-30 2.30889135e-30 1.42031989e-29] [ 3.02711301e-09 2.88611418e-31 2.53628551e-31] [-3.02711301e-09 8.65834255e-31 -3.48739258e-31] [-5.77222837e-31 3.02711301e-09 -1.51022971e-27] [ 5.77222837e-31 -3.02711301e-09 1.51003949e-27] [-3.02711301e-09 -2.30889135e-30 -8.37434289e-48] [ 3.02711301e-09 -1.15444567e-30 3.01183905e-31] [ 5.77222837e-31 -3.02711301e-09 1.51016630e-27] [-5.77222837e-31 3.02711301e-09 -1.51016630e-27] [ 1.08300379e-09 -3.32588014e-09 3.91536394e-09] [-1.08300379e-09 3.32588014e-09 3.91536394e-09] [ 3.32588014e-09 1.08300379e-09 3.91536394e-09] [-3.32588014e-09 -1.08300379e-09 3.91536394e-09] [-1.08300379e-09 -3.32588014e-09 -3.91536394e-09] [ 1.08300379e-09 3.32588014e-09 -3.91536394e-09] [-3.32588014e-09 1.08300379e-09 -3.91536394e-09] [ 3.32588014e-09 -1.08300379e-09 -3.91536394e-09] [-1.08300379e-09 3.32588014e-09 -3.91536394e-09] [ 1.08300379e-09 -3.32588014e-09 -3.91536394e-09] [-3.32588014e-09 -1.08300379e-09 -3.91536394e-09] [ 3.32588014e-09 1.08300379e-09 -3.91536394e-09] [ 1.08300379e-09 3.32588014e-09 3.91536394e-09] [-1.08300379e-09 -3.32588014e-09 3.91536394e-09] [ 3.32588014e-09 -1.08300379e-09 3.91536394e-09] [-3.32588014e-09 1.08300379e-09 3.91536394e-09] [-3.10829474e-09 -3.82602563e-09 -2.90153588e-09] [ 3.10829474e-09 3.82602563e-09 -2.90153588e-09] [ 3.82602563e-09 -3.10829474e-09 -2.90153588e-09] [-3.82602563e-09 3.10829474e-09 -2.90153588e-09] [ 3.10829474e-09 -3.82602563e-09 2.90153588e-09] [-3.10829474e-09 3.82602563e-09 2.90153588e-09] [-3.82602563e-09 -3.10829474e-09 2.90153588e-09] [ 3.82602563e-09 3.10829474e-09 2.90153588e-09] [ 3.10829474e-09 3.82602563e-09 2.90153588e-09] [-3.10829474e-09 -3.82602563e-09 2.90153588e-09] [-3.82602563e-09 3.10829474e-09 2.90153588e-09] [ 3.82602563e-09 -3.10829474e-09 2.90153588e-09] [-3.10829474e-09 3.82602563e-09 -2.90153588e-09] [ 3.10829474e-09 -3.82602563e-09 -2.90153588e-09] [ 3.82602563e-09 3.10829474e-09 -2.90153588e-09] [-3.82602563e-09 -3.10829474e-09 -2.90153588e-09]] stress = [2.68683079e-11 2.68683079e-11 3.52428275e-11 1.25195647e-27 2.04663179e-34 8.24108860e-51] energy per atom = -8.34974127252182 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0