element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 15:30:43 22.034369 7.474518 BFGS: 1 15:30:43 20.945235 7.067096 BFGS: 2 15:30:43 19.912518 6.704801 BFGS: 3 15:30:43 18.933110 6.356200 BFGS: 4 15:30:43 18.005006 6.020636 BFGS: 5 15:30:43 17.126298 5.697491 BFGS: 6 15:30:43 16.295167 5.386184 BFGS: 7 15:30:43 15.509878 5.086166 BFGS: 8 15:30:43 14.768778 4.796919 BFGS: 9 15:30:43 14.070288 4.517956 BFGS: 10 15:30:43 13.412900 4.248814 BFGS: 11 15:30:43 12.795175 3.989057 BFGS: 12 15:30:43 12.215734 3.738273 BFGS: 13 15:30:44 11.673150 3.508653 BFGS: 14 15:30:44 11.156770 3.377141 BFGS: 15 15:30:44 10.659792 3.249931 BFGS: 16 15:30:44 10.181585 3.126841 BFGS: 17 15:30:44 9.721542 3.007701 BFGS: 18 15:30:44 9.279085 2.892350 BFGS: 19 15:30:44 8.853656 2.780633 BFGS: 20 15:30:44 8.444720 2.672405 BFGS: 21 15:30:44 8.051767 2.567527 BFGS: 22 15:30:44 7.674302 2.465866 BFGS: 23 15:30:44 7.311852 2.367297 BFGS: 24 15:30:44 6.963964 2.271701 BFGS: 25 15:30:44 6.630199 2.178962 BFGS: 26 15:30:44 6.310137 2.088974 BFGS: 27 15:30:44 6.003374 2.001632 BFGS: 28 15:30:44 5.709521 1.916837 BFGS: 29 15:30:44 5.428201 1.834495 BFGS: 30 15:30:44 5.159054 1.754517 BFGS: 31 15:30:44 4.901732 1.676816 BFGS: 32 15:30:44 4.655899 1.601310 BFGS: 33 15:30:44 4.421233 1.527921 BFGS: 34 15:30:44 4.197342 1.460855 BFGS: 35 15:30:44 3.982153 1.408564 BFGS: 36 15:30:44 3.774702 1.357687 BFGS: 37 15:30:44 3.574779 1.308175 BFGS: 38 15:30:44 3.382183 1.259983 BFGS: 39 15:30:44 3.196720 1.213065 BFGS: 40 15:30:44 3.018202 1.167379 BFGS: 41 15:30:44 2.846447 1.122883 BFGS: 42 15:30:44 2.681280 1.079539 BFGS: 43 15:30:44 2.522530 1.037308 BFGS: 44 15:30:44 2.370034 0.996154 BFGS: 45 15:30:44 2.223632 0.956043 BFGS: 46 15:30:44 2.083170 0.916941 BFGS: 47 15:30:44 1.948500 0.878816 BFGS: 48 15:30:44 1.819478 0.841637 BFGS: 49 15:30:44 1.695964 0.805374 BFGS: 50 15:30:44 1.577821 0.770000 BFGS: 51 15:30:44 1.464921 0.735486 BFGS: 52 15:30:44 1.357134 0.701806 BFGS: 53 15:30:44 1.254338 0.668935 BFGS: 54 15:30:44 1.156414 0.636848 BFGS: 55 15:30:44 1.063246 0.605522 BFGS: 56 15:30:44 0.974721 0.574934 BFGS: 57 15:30:44 0.890730 0.545062 BFGS: 58 15:30:44 0.811168 0.515885 BFGS: 59 15:30:44 0.735931 0.487384 BFGS: 60 15:30:44 0.664920 0.459537 BFGS: 61 15:30:44 0.598038 0.432327 BFGS: 62 15:30:44 0.535191 0.405735 BFGS: 63 15:30:44 0.476287 0.379744 BFGS: 64 15:30:44 0.421238 0.354337 BFGS: 65 15:30:44 0.369958 0.329497 BFGS: 66 15:30:44 0.322362 0.305208 BFGS: 67 15:30:44 0.278368 0.281455 BFGS: 68 15:30:44 0.237899 0.258224 BFGS: 69 15:30:44 0.200876 0.235500 BFGS: 70 15:30:44 0.167224 0.213269 BFGS: 71 15:30:45 0.136871 0.191519 BFGS: 72 15:30:45 0.109745 0.170235 BFGS: 73 15:30:45 0.085778 0.149406 BFGS: 74 15:30:45 0.064901 0.129020 BFGS: 75 15:30:45 0.047050 0.109064 BFGS: 76 15:30:45 0.032161 0.089529 BFGS: 77 15:30:45 0.020171 0.070402 BFGS: 78 15:30:45 0.011021 0.051673 BFGS: 79 15:30:45 0.004650 0.033331 BFGS: 80 15:30:45 0.001002 0.015368 BFGS: 81 15:30:45 0.000000 0.000293 BFGS: 82 15:30:45 0.000000 0.000003 BFGS: 83 15:30:45 0.000000 0.000000 Minimization converged after 83 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.760894484230046e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.92618858e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.98085545e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[7.778174591794703, 8.961724864874408e-33, -2.892070753303211e-32], [3.8732861629481803e-32, 7.778174591794703, 1.3256524679949575e-17], [3.6578089262340314e-32, 1.3256524679949522e-17, 7.778174591794703]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-7.76089448e-12 -7.76089448e-12 -7.76089448e-12 -7.94125582e-28 -7.41182659e-46 -3.13840857e-60] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0