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 16:14:08 -396.244370 5.624009 BFGS: 1 16:14:08 -399.396822 1.427142 BFGS: 2 16:14:08 -399.740865 0.563856 BFGS: 3 16:14:08 -399.796723 0.591594 BFGS: 4 16:14:09 -399.815923 0.583723 BFGS: 5 16:14:09 -399.853121 0.545994 BFGS: 6 16:14:09 -399.892276 0.499575 BFGS: 7 16:14:10 -399.929894 0.459098 BFGS: 8 16:14:10 -399.967356 0.423720 BFGS: 9 16:14:11 -400.004536 0.392392 BFGS: 10 16:14:11 -400.041403 0.364766 BFGS: 11 16:14:11 -400.077968 0.340183 BFGS: 12 16:14:12 -400.114236 0.317673 BFGS: 13 16:14:12 -400.150234 0.296823 BFGS: 14 16:14:13 -400.185960 0.284498 BFGS: 15 16:14:13 -400.221362 0.297244 BFGS: 16 16:14:13 -400.256363 0.305924 BFGS: 17 16:14:14 -400.290863 0.311073 BFGS: 18 16:14:14 -400.324764 0.313160 BFGS: 19 16:14:14 -400.357937 0.312553 BFGS: 20 16:14:15 -400.390318 0.309498 BFGS: 21 16:14:15 -400.421743 0.303921 BFGS: 22 16:14:16 -400.452160 0.296494 BFGS: 23 16:14:16 -400.481381 0.287098 BFGS: 24 16:14:16 -400.509310 0.275792 BFGS: 25 16:14:17 -400.535795 0.262949 BFGS: 26 16:14:17 -400.560779 0.261604 BFGS: 27 16:14:18 -400.584161 0.269535 BFGS: 28 16:14:18 -400.605862 0.277132 BFGS: 29 16:14:19 -400.625805 0.284244 BFGS: 30 16:14:19 -400.643890 0.290758 BFGS: 31 16:14:19 -400.660041 0.296538 BFGS: 32 16:14:20 -400.674217 0.301514 BFGS: 33 16:14:20 -400.686392 0.305622 BFGS: 34 16:14:21 -400.696551 0.308772 BFGS: 35 16:14:21 -400.704726 0.310365 BFGS: 36 16:14:21 -400.711060 0.309756 BFGS: 37 16:14:22 -400.715799 0.306239 BFGS: 38 16:14:22 -400.719757 0.297175 BFGS: 39 16:14:23 -400.724133 0.281542 BFGS: 40 16:14:23 -400.733481 0.243054 BFGS: 41 16:14:24 -400.742857 0.203832 BFGS: 42 16:14:24 -400.752448 0.164337 BFGS: 43 16:14:25 -400.761543 0.132162 BFGS: 44 16:14:25 -400.769248 0.109865 BFGS: 45 16:14:26 -400.774801 0.073930 BFGS: 46 16:14:26 -400.777657 0.052470 BFGS: 47 16:14:27 -400.779278 0.038751 BFGS: 48 16:14:27 -400.781877 0.040159 BFGS: 49 16:14:28 -400.783082 0.041358 BFGS: 50 16:14:28 -400.783970 0.035436 BFGS: 51 16:14:29 -400.784899 0.025369 BFGS: 52 16:14:29 -400.786142 0.018088 BFGS: 53 16:14:30 -400.787115 0.007405 BFGS: 54 16:14:30 -400.787497 0.006247 BFGS: 55 16:14:31 -400.787563 0.004536 BFGS: 56 16:14:31 -400.787573 0.003276 BFGS: 57 16:14:32 -400.787578 0.002102 BFGS: 58 16:14:32 -400.787580 0.001088 BFGS: 59 16:14:33 -400.787581 0.000564 BFGS: 60 16:14:34 -400.787581 0.000234 BFGS: 61 16:14:34 -400.787581 0.000113 BFGS: 62 16:14:35 -400.787581 0.000030 BFGS: 63 16:14:35 -400.787581 0.000007 BFGS: 64 16:14:35 -400.787581 0.000001 BFGS: 65 16:14:36 -400.787581 0.000000 BFGS: 66 16:14:36 -400.787581 0.000000 BFGS: 67 16:14:37 -400.787581 0.000000 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