element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['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: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 15:04:36 -541.350334 2.5433 BFGS: 1 15:04:37 -543.419817 1.1303 BFGS: 2 15:04:37 -543.917747 0.3283 BFGS: 3 15:04:37 -543.942960 0.3215 BFGS: 4 15:04:37 -543.973864 0.2956 BFGS: 5 15:04:37 -543.996244 0.2676 BFGS: 6 15:04:37 -544.027646 0.2202 BFGS: 7 15:04:37 -544.046009 0.1928 BFGS: 8 15:04:38 -544.059483 0.1806 BFGS: 9 15:04:38 -544.071331 0.1781 BFGS: 10 15:04:38 -544.088579 0.1780 BFGS: 11 15:04:38 -544.111660 0.1825 BFGS: 12 15:04:38 -544.133057 0.1727 BFGS: 13 15:04:38 -544.152470 0.1511 BFGS: 14 15:04:38 -544.168861 0.1288 BFGS: 15 15:04:38 -544.183239 0.1210 BFGS: 16 15:04:38 -544.200848 0.1295 BFGS: 17 15:04:38 -544.218214 0.1075 BFGS: 18 15:04:39 -544.229159 0.0565 BFGS: 19 15:04:39 -544.231462 0.0305 BFGS: 20 15:04:40 -544.232352 0.0242 BFGS: 21 15:04:40 -544.233367 0.0349 BFGS: 22 15:04:40 -544.236074 0.0558 BFGS: 23 15:04:40 -544.242243 0.0884 BFGS: 24 15:04:40 -544.257363 0.1410 BFGS: 25 15:04:40 -544.272748 0.1704 BFGS: 26 15:04:40 -544.289109 0.1856 BFGS: 27 15:04:40 -544.306088 0.1925 BFGS: 28 15:04:40 -544.323282 0.1938 BFGS: 29 15:04:40 -544.341104 0.1882 BFGS: 30 15:04:40 -544.369124 0.1819 BFGS: 31 15:04:41 -544.415649 0.1689 BFGS: 32 15:04:41 -544.468217 0.1463 BFGS: 33 15:04:41 -544.514170 0.1286 BFGS: 34 15:04:41 -544.556926 0.1177 BFGS: 35 15:04:41 -544.601085 0.1094 BFGS: 36 15:04:41 -544.646593 0.1048 BFGS: 37 15:04:41 -544.693514 0.1096 BFGS: 38 15:04:41 -544.740854 0.1130 BFGS: 39 15:04:41 -544.787578 0.1140 BFGS: 40 15:04:42 -544.828440 0.1071 BFGS: 41 15:04:42 -544.858515 0.0942 BFGS: 42 15:04:42 -544.885274 0.0817 BFGS: 43 15:04:42 -544.907732 0.0685 BFGS: 44 15:04:43 -544.926109 0.0581 BFGS: 45 15:04:43 -544.940252 0.0466 BFGS: 46 15:04:43 -544.950117 0.0331 BFGS: 47 15:04:43 -544.955619 0.0175 BFGS: 48 15:04:43 -544.956826 0.0041 BFGS: 49 15:04:43 -544.956836 0.0024 BFGS: 50 15:04:44 -544.956841 0.0003 BFGS: 51 15:04:44 -544.956841 0.0002 BFGS: 52 15:04:44 -544.956842 0.0000 BFGS: 53 15:04:44 -544.956842 0.0000 BFGS: 54 15:04:44 -544.956842 0.0000 BFGS: 55 15:04:44 -544.956842 0.0000 BFGS: 56 15:04:45 -544.956842 0.0000 BFGS: 57 15:04:45 -544.956842 0.0000 BFGS: 58 15:04:45 -544.956842 0.0000 BFGS: 59 15:04:45 -544.956842 0.0000 Minimization converged after 59 steps. Maximum force component: 8.897623068628999e-09 eV/Angstrom Maximum stress component: 2.166272748411489e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.53052917 0.76731844 0.13915807] [0.96947083 0.23268156 0.63915807] [0.46947083 0.26731844 0.36084193] [0.03052917 0.73268156 0.86084193] [0.13915807 0.53052917 0.76731844] [0.63915807 0.96947083 0.23268156] [0.36084193 0.46947083 0.26731844] [0.86084193 0.03052917 0.73268156] [0.76731844 0.13915807 0.53052917] [0.23268156 0.63915807 0.96947083] [0.26731844 0.36084193 0.46947083] [0.73268156 0.86084193 0.03052917] [0.46947083 0.23268156 0.86084193] [0.03052917 0.76731844 0.36084193] [0.53052917 0.73268156 0.63915807] [0.96947083 0.26731844 0.13915807] [0.86084193 0.46947083 0.23268156] [0.36084193 0.03052917 0.76731844] [0.63915807 0.53052917 0.73268156] [0.13915807 0.96947083 0.26731844] [0.23268156 0.86084193 0.46947083] [0.76731844 0.36084193 0.03052917] [0.73268156 0.63915807 0.53052917] [0.26731844 0.13915807 0.96947083] [0.71840921 0.60993263 0.06466266] [0.78159079 0.39006737 0.56466266] [0.28159079 0.10993263 0.43533734] [0.21840921 0.89006737 0.93533734] [0.06466266 0.71840921 0.60993263] [0.56466266 0.78159079 0.39006737] [0.43533734 0.28159079 0.10993263] [0.93533734 0.21840921 0.89006737] [0.60993263 0.06466266 0.71840921] [0.39006737 0.56466266 0.78159079] [0.10993263 0.43533734 0.28159079] [0.89006737 0.93533734 0.21840921] [0.28159079 0.39006737 0.93533734] [0.21840921 0.60993263 0.43533734] [0.71840921 0.89006737 0.56466266] [0.78159079 0.10993263 0.06466266] [0.93533734 0.28159079 0.39006737] [0.43533734 0.21840921 0.60993263] [0.56466266 0.71840921 0.89006737] [0.06466266 0.78159079 0.10993263] [0.39006737 0.93533734 0.28159079] [0.60993263 0.43533734 0.21840921] [0.89006737 0.56466266 0.71840921] [0.10993263 0.06466266 0.78159079] [0.63611533 0.73719134 0.02669007] [0.86388467 0.26280866 0.52669007] [0.36388467 0.23719134 0.47330993] [0.13611533 0.76280866 0.97330993] [0.02669007 0.63611533 0.73719134] [0.52669007 0.86388467 0.26280866] [0.47330993 0.36388467 0.23719134] [0.97330993 0.13611533 0.76280866] [0.73719134 0.02669007 0.63611533] [0.26280866 0.52669007 0.86388467] [0.23719134 0.47330993 0.36388467] [0.76280866 0.97330993 0.13611533] [0.36388467 0.26280866 0.97330993] [0.13611533 0.73719134 0.47330993] [0.63611533 0.76280866 0.52669007] [0.86388467 0.23719134 0.02669007] [0.97330993 0.36388467 0.26280866] [0.47330993 0.13611533 0.73719134] [0.52669007 0.63611533 0.76280866] [0.02669007 0.86388467 0.23719134] [0.26280866 0.97330993 0.36388467] [0.73719134 0.47330993 0.13611533] [0.76280866 0.52669007 0.63611533] [0.23719134 0.02669007 0.86388467]] cellpar = Cell([[10.267928610044434, 4.130906506341184e-37, 0.0], [2.9639104923222193e-36, 10.267928610044434, 0.0], [0.0, 0.0, 10.267928610044434]]) forces = [[ 1.56305232e-09 2.79272788e-09 1.79041437e-09] [-1.56305232e-09 -2.79272788e-09 1.79041437e-09] [-1.56305232e-09 2.79272788e-09 -1.79041437e-09] [ 1.56305232e-09 -2.79272788e-09 -1.79041437e-09] [ 1.79041437e-09 1.56305232e-09 2.79272788e-09] [ 1.79041437e-09 -1.56305232e-09 -2.79272788e-09] [-1.79041437e-09 -1.56305232e-09 2.79272788e-09] [-1.79041437e-09 1.56305232e-09 -2.79272788e-09] [ 2.79272788e-09 1.79041437e-09 1.56305232e-09] [-2.79272788e-09 1.79041437e-09 -1.56305232e-09] [ 2.79272788e-09 -1.79041437e-09 -1.56305232e-09] [-2.79272788e-09 -1.79041437e-09 1.56305232e-09] [-1.56305232e-09 -2.79272788e-09 -1.79041437e-09] [ 1.56305232e-09 2.79272788e-09 -1.79041437e-09] [ 1.56305232e-09 -2.79272788e-09 1.79041437e-09] [-1.56305232e-09 2.79272788e-09 1.79041437e-09] [-1.79041437e-09 -1.56305232e-09 -2.79272788e-09] [-1.79041437e-09 1.56305232e-09 2.79272788e-09] [ 1.79041437e-09 1.56305232e-09 -2.79272788e-09] [ 1.79041437e-09 -1.56305232e-09 2.79272788e-09] [-2.79272788e-09 -1.79041437e-09 -1.56305232e-09] [ 2.79272788e-09 -1.79041437e-09 1.56305232e-09] [-2.79272788e-09 1.79041437e-09 1.56305232e-09] [ 2.79272788e-09 1.79041437e-09 -1.56305232e-09] [ 2.25255816e-09 5.20128213e-09 7.78490628e-11] [-2.25255816e-09 -5.20128213e-09 7.78490628e-11] [-2.25255816e-09 5.20128213e-09 -7.78490628e-11] [ 2.25255816e-09 -5.20128213e-09 -7.78490628e-11] [ 7.78490628e-11 2.25255816e-09 5.20128213e-09] [ 7.78490628e-11 -2.25255816e-09 -5.20128213e-09] [-7.78490628e-11 -2.25255816e-09 5.20128213e-09] [-7.78490628e-11 2.25255816e-09 -5.20128213e-09] [ 5.20128213e-09 7.78490628e-11 2.25255816e-09] [-5.20128213e-09 7.78490628e-11 -2.25255816e-09] [ 5.20128213e-09 -7.78490628e-11 -2.25255816e-09] [-5.20128213e-09 -7.78490628e-11 2.25255816e-09] [-2.25255816e-09 -5.20128213e-09 -7.78490628e-11] [ 2.25255816e-09 5.20128213e-09 -7.78490628e-11] [ 2.25255816e-09 -5.20128213e-09 7.78490628e-11] [-2.25255816e-09 5.20128213e-09 7.78490628e-11] [-7.78490628e-11 -2.25255816e-09 -5.20128213e-09] [-7.78490628e-11 2.25255816e-09 5.20128213e-09] [ 7.78490628e-11 2.25255816e-09 -5.20128213e-09] [ 7.78490628e-11 -2.25255816e-09 5.20128213e-09] [-5.20128213e-09 -7.78490628e-11 -2.25255816e-09] [ 5.20128213e-09 -7.78490628e-11 2.25255816e-09] [-5.20128213e-09 7.78490628e-11 2.25255816e-09] [ 5.20128213e-09 7.78490628e-11 -2.25255816e-09] [ 3.76800951e-10 -8.89762307e-09 -2.28233939e-09] [-3.76800951e-10 8.89762307e-09 -2.28233939e-09] [-3.76800951e-10 -8.89762307e-09 2.28233939e-09] [ 3.76800951e-10 8.89762307e-09 2.28233939e-09] [-2.28233939e-09 3.76800951e-10 -8.89762307e-09] [-2.28233939e-09 -3.76800951e-10 8.89762307e-09] [ 2.28233939e-09 -3.76800951e-10 -8.89762307e-09] [ 2.28233939e-09 3.76800951e-10 8.89762307e-09] [-8.89762307e-09 -2.28233939e-09 3.76800951e-10] [ 8.89762307e-09 -2.28233939e-09 -3.76800951e-10] [-8.89762307e-09 2.28233939e-09 -3.76800951e-10] [ 8.89762307e-09 2.28233939e-09 3.76800951e-10] [-3.76800951e-10 8.89762307e-09 2.28233939e-09] [ 3.76800951e-10 -8.89762307e-09 2.28233939e-09] [ 3.76800951e-10 8.89762307e-09 -2.28233939e-09] [-3.76800951e-10 -8.89762307e-09 -2.28233939e-09] [ 2.28233939e-09 -3.76800951e-10 8.89762307e-09] [ 2.28233939e-09 3.76800951e-10 -8.89762307e-09] [-2.28233939e-09 3.76800951e-10 8.89762307e-09] [-2.28233939e-09 -3.76800951e-10 -8.89762307e-09] [ 8.89762307e-09 2.28233939e-09 -3.76800951e-10] [-8.89762307e-09 2.28233939e-09 3.76800951e-10] [ 8.89762307e-09 -2.28233939e-09 3.76800951e-10] [-8.89762307e-09 -2.28233939e-09 -3.76800951e-10]] stress = [ 2.16627275e-11 2.16627275e-11 2.16627275e-11 0.00000000e+00 0.00000000e+00 -1.24704895e-33] energy per atom = -7.568845021164075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0