element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 17:11:21 -19.976924 1.349267 BFGS: 1 17:11:21 -20.149813 1.260180 BFGS: 2 17:11:21 -20.557188 1.313720 BFGS: 3 17:11:22 -20.883793 1.352825 BFGS: 4 17:11:22 -21.149298 1.375951 BFGS: 5 17:11:22 -21.369695 1.383364 BFGS: 6 17:11:22 -21.553472 1.374690 BFGS: 7 17:11:22 -21.704037 1.348928 BFGS: 8 17:11:22 -21.823929 1.308370 BFGS: 9 17:11:22 -21.917051 1.257734 BFGS: 10 17:11:23 -21.989758 1.201218 BFGS: 11 17:11:23 -22.049210 1.142348 BFGS: 12 17:11:23 -22.101695 1.084215 BFGS: 13 17:11:23 -22.151520 1.028939 BFGS: 14 17:11:23 -22.200999 0.977648 BFGS: 15 17:11:23 -22.251070 0.930753 BFGS: 16 17:11:23 -22.301909 0.888230 BFGS: 17 17:11:24 -22.353320 0.849812 BFGS: 18 17:11:24 -22.404948 0.815105 BFGS: 19 17:11:24 -22.456399 0.783663 BFGS: 20 17:11:24 -22.507299 0.755028 BFGS: 21 17:11:24 -22.557324 0.728754 BFGS: 22 17:11:24 -22.606222 0.704419 BFGS: 23 17:11:24 -22.653814 0.681633 BFGS: 24 17:11:24 -22.699987 0.660052 BFGS: 25 17:11:25 -22.744690 0.639398 BFGS: 26 17:11:25 -22.787916 0.619467 BFGS: 27 17:11:25 -22.829690 0.600136 BFGS: 28 17:11:25 -22.870051 0.581342 BFGS: 29 17:11:25 -22.909045 0.563057 BFGS: 30 17:11:25 -22.946716 0.545264 BFGS: 31 17:11:25 -22.983109 0.527949 BFGS: 32 17:11:26 -23.018262 0.511099 BFGS: 33 17:11:26 -23.052213 0.494704 BFGS: 34 17:11:26 -23.084982 0.478748 BFGS: 35 17:11:26 -23.116615 0.463227 BFGS: 36 17:11:26 -23.147144 0.448128 BFGS: 37 17:11:26 -23.176599 0.433441 BFGS: 38 17:11:26 -23.205007 0.419156 BFGS: 39 17:11:26 -23.232394 0.405262 BFGS: 40 17:11:26 -23.258780 0.391749 BFGS: 41 17:11:27 -23.284185 0.378606 BFGS: 42 17:11:27 -23.308625 0.365822 BFGS: 43 17:11:27 -23.332114 0.353386 BFGS: 44 17:11:27 -23.354661 0.341287 BFGS: 45 17:11:27 -23.376293 0.330517 BFGS: 46 17:11:27 -23.397007 0.320416 BFGS: 47 17:11:27 -23.416793 0.310591 BFGS: 48 17:11:27 -23.435653 0.301030 BFGS: 49 17:11:27 -23.453595 0.292201 BFGS: 50 17:11:27 -23.470629 0.283880 BFGS: 51 17:11:27 -23.486747 0.275778 BFGS: 52 17:11:27 -23.501939 0.267881 BFGS: 53 17:11:27 -23.516183 0.260178 BFGS: 54 17:11:28 -23.529483 0.252659 BFGS: 55 17:11:28 -23.541845 0.245312 BFGS: 56 17:11:28 -23.553281 0.238126 BFGS: 57 17:11:28 -23.563809 0.231090 BFGS: 58 17:11:28 -23.573456 0.224196 BFGS: 59 17:11:28 -23.582255 0.217437 BFGS: 60 17:11:28 -23.590250 0.210807 BFGS: 61 17:11:28 -23.597496 0.204075 BFGS: 62 17:11:28 -23.603970 0.211529 BFGS: 63 17:11:28 -23.609704 0.223009 BFGS: 64 17:11:28 -23.614833 0.233471 BFGS: 65 17:11:28 -23.619504 0.242819 BFGS: 66 17:11:28 -23.623885 0.250954 BFGS: 67 17:11:28 -23.628150 0.257783 BFGS: 68 17:11:29 -23.632467 0.263228 BFGS: 69 17:11:29 -23.636987 0.267239 BFGS: 70 17:11:29 -23.641831 0.269794 BFGS: 71 17:11:29 -23.647091 0.270893 BFGS: 72 17:11:29 -23.652828 0.270535 BFGS: 73 17:11:29 -23.659085 0.268600 BFGS: 74 17:11:29 -23.665808 0.265329 BFGS: 75 17:11:29 -23.672984 0.260773 BFGS: 76 17:11:29 -23.680587 0.254981 BFGS: 77 17:11:29 -23.688582 0.247995 BFGS: 78 17:11:29 -23.696923 0.239854 BFGS: 79 17:11:29 -23.705558 0.230594 BFGS: 80 17:11:30 -23.714424 0.220232 BFGS: 81 17:11:30 -23.723453 0.208751 BFGS: 82 17:11:30 -23.732514 0.196357 BFGS: 83 17:11:30 -23.741526 0.183106 BFGS: 84 17:11:30 -23.750408 0.169053 BFGS: 85 17:11:30 -23.759078 0.154259 BFGS: 86 17:11:30 -23.767456 0.140430 BFGS: 87 17:11:30 -23.775468 0.143766 BFGS: 88 17:11:30 -23.783045 0.146075 BFGS: 89 17:11:30 -23.790125 0.147229 BFGS: 90 17:11:30 -23.796656 0.147071 BFGS: 91 17:11:30 -23.802607 0.144946 BFGS: 92 17:11:30 -23.807952 0.141050 BFGS: 93 17:11:30 -23.812692 0.135169 BFGS: 94 17:11:30 -23.816842 0.126781 BFGS: 95 17:11:30 -23.820455 0.114964 BFGS: 96 17:11:31 -23.823648 0.097794 BFGS: 97 17:11:31 -23.826718 0.070743 BFGS: 98 17:11:31 -23.829107 0.049622 BFGS: 99 17:11:31 -23.831320 0.031806 BFGS: 100 17:11:31 -23.832348 0.012762 BFGS: 101 17:11:31 -23.832540 0.004869 BFGS: 102 17:11:31 -23.832551 0.002827 BFGS: 103 17:11:31 -23.832554 0.001674 BFGS: 104 17:11:31 -23.832556 0.000791 BFGS: 105 17:11:31 -23.832557 0.000575 BFGS: 106 17:11:31 -23.832557 0.000479 BFGS: 107 17:11:31 -23.832557 0.000331 BFGS: 108 17:11:31 -23.832557 0.000127 BFGS: 109 17:11:31 -23.832557 0.000425 BFGS: 110 17:11:31 -23.832557 0.000625 BFGS: 111 17:11:31 -23.832557 0.000627 BFGS: 112 17:11:31 -23.832557 0.000464 BFGS: 113 17:11:32 -23.832557 0.000196 BFGS: 114 17:11:32 -23.832557 0.000068 BFGS: 115 17:11:32 -23.832557 0.000019 BFGS: 116 17:11:32 -23.832557 0.000004 BFGS: 117 17:11:32 -23.832557 0.000000 BFGS: 118 17:11:32 -23.832557 0.000000 BFGS: 119 17:11:32 -23.832557 0.000000 Minimization converged after 119 steps. Maximum force component: 1.0130169935510023e-09 eV/Angstrom Maximum stress component: 3.855543811850735e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 3.90706987e-34 3.85725972e-53] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 3.85725972e-53] [5.00000000e-01 3.90698572e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.65326540e-01 8.34673460e-01 1.93826468e-36] [1.65326540e-01 3.30653081e-01 0.00000000e+00] [6.69346919e-01 8.34673460e-01 2.39176749e-36] [8.34673460e-01 1.65326540e-01 0.00000000e+00] [8.34673460e-01 6.69346919e-01 7.56190216e-37] [3.30653081e-01 1.65326540e-01 0.00000000e+00] [3.35294739e-01 0.00000000e+00 6.40193964e-02] [1.00000000e+00 3.35294739e-01 6.40193964e-02] [6.64705261e-01 6.64705261e-01 6.40193964e-02] [9.75262574e-17 6.64705261e-01 9.35980604e-01] [6.64705261e-01 5.46988207e-33 9.35980604e-01] [3.35294739e-01 3.35294739e-01 9.35980604e-01]] cellpar = Cell([[9.107069657454213, -9.22677744775771e-18, -3.232859781420891e-37], [-4.5535348287271065, 7.886953677389793, -9.816464354740386e-39], [1.0324825407256893e-36, 1.3274713292213263e-37, 5.4134219206269565]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.77298451e-10 5.06508497e-10 8.89674358e-32] [-3.64550371e-26 -1.01301699e-09 8.89674358e-32] [ 8.77298451e-10 5.06508497e-10 8.89674358e-32] [ 8.77298451e-10 -5.06508497e-10 -2.22418589e-32] [ 2.21464972e-26 1.01301699e-09 -2.20226145e-47] [-8.77298451e-10 -5.06508497e-10 -1.33451154e-31] [ 6.04868291e-10 -6.13337453e-28 1.00698251e-10] [-3.02434146e-10 5.23831306e-10 1.00698251e-10] [-3.02434146e-10 -5.23831306e-10 1.00698251e-10] [ 3.02434146e-10 -5.23831306e-10 -1.00698251e-10] [-6.04868291e-10 6.12818977e-28 -1.00698251e-10] [ 3.02434146e-10 5.23831306e-10 -1.00698251e-10]] stress = [-2.28723486e-11 -2.28723486e-11 -3.85554381e-11 -5.77390040e-34 3.33356295e-34 -1.25372178e-26] energy per atom = -1.3240309643332777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0