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 17:17:05 22.034369 7.4745 BFGS: 1 17:17:05 20.945235 7.0671 BFGS: 2 17:17:06 19.912518 6.7048 BFGS: 3 17:17:06 18.933110 6.3562 BFGS: 4 17:17:06 18.005006 6.0206 BFGS: 5 17:17:06 17.126298 5.6975 BFGS: 6 17:17:06 16.295167 5.3862 BFGS: 7 17:17:06 15.509878 5.0862 BFGS: 8 17:17:06 14.768778 4.7969 BFGS: 9 17:17:06 14.070288 4.5180 BFGS: 10 17:17:06 13.412900 4.2488 BFGS: 11 17:17:06 12.795175 3.9891 BFGS: 12 17:17:06 12.215734 3.7383 BFGS: 13 17:17:06 11.673150 3.5087 BFGS: 14 17:17:06 11.156770 3.3771 BFGS: 15 17:17:06 10.659792 3.2499 BFGS: 16 17:17:06 10.181585 3.1268 BFGS: 17 17:17:06 9.721542 3.0077 BFGS: 18 17:17:06 9.279085 2.8924 BFGS: 19 17:17:06 8.853656 2.7806 BFGS: 20 17:17:06 8.444720 2.6724 BFGS: 21 17:17:06 8.051767 2.5675 BFGS: 22 17:17:06 7.674302 2.4659 BFGS: 23 17:17:06 7.311852 2.3673 BFGS: 24 17:17:06 6.963964 2.2717 BFGS: 25 17:17:06 6.630199 2.1790 BFGS: 26 17:17:06 6.310137 2.0890 BFGS: 27 17:17:06 6.003374 2.0016 BFGS: 28 17:17:06 5.709521 1.9168 BFGS: 29 17:17:06 5.428201 1.8345 BFGS: 30 17:17:06 5.159054 1.7545 BFGS: 31 17:17:06 4.901732 1.6768 BFGS: 32 17:17:06 4.655899 1.6013 BFGS: 33 17:17:06 4.421233 1.5279 BFGS: 34 17:17:06 4.197342 1.4609 BFGS: 35 17:17:06 3.982153 1.4086 BFGS: 36 17:17:06 3.774702 1.3577 BFGS: 37 17:17:06 3.574779 1.3082 BFGS: 38 17:17:06 3.382183 1.2600 BFGS: 39 17:17:06 3.196720 1.2131 BFGS: 40 17:17:06 3.018202 1.1674 BFGS: 41 17:17:06 2.846447 1.1229 BFGS: 42 17:17:06 2.681280 1.0795 BFGS: 43 17:17:06 2.522530 1.0373 BFGS: 44 17:17:06 2.370034 0.9962 BFGS: 45 17:17:06 2.223632 0.9560 BFGS: 46 17:17:06 2.083170 0.9169 BFGS: 47 17:17:06 1.948500 0.8788 BFGS: 48 17:17:06 1.819478 0.8416 BFGS: 49 17:17:06 1.695964 0.8054 BFGS: 50 17:17:06 1.577821 0.7700 BFGS: 51 17:17:06 1.464921 0.7355 BFGS: 52 17:17:06 1.357134 0.7018 BFGS: 53 17:17:06 1.254338 0.6689 BFGS: 54 17:17:06 1.156414 0.6368 BFGS: 55 17:17:06 1.063246 0.6055 BFGS: 56 17:17:06 0.974721 0.5749 BFGS: 57 17:17:06 0.890730 0.5451 BFGS: 58 17:17:06 0.811168 0.5159 BFGS: 59 17:17:06 0.735931 0.4874 BFGS: 60 17:17:06 0.664920 0.4595 BFGS: 61 17:17:07 0.598038 0.4323 BFGS: 62 17:17:07 0.535191 0.4057 BFGS: 63 17:17:07 0.476287 0.3797 BFGS: 64 17:17:07 0.421238 0.3543 BFGS: 65 17:17:07 0.369958 0.3295 BFGS: 66 17:17:07 0.322362 0.3052 BFGS: 67 17:17:07 0.278368 0.2815 BFGS: 68 17:17:07 0.237899 0.2582 BFGS: 69 17:17:07 0.200876 0.2355 BFGS: 70 17:17:07 0.167224 0.2133 BFGS: 71 17:17:07 0.136871 0.1915 BFGS: 72 17:17:07 0.109745 0.1702 BFGS: 73 17:17:07 0.085778 0.1494 BFGS: 74 17:17:07 0.064901 0.1290 BFGS: 75 17:17:07 0.047050 0.1091 BFGS: 76 17:17:07 0.032161 0.0895 BFGS: 77 17:17:07 0.020171 0.0704 BFGS: 78 17:17:07 0.011021 0.0517 BFGS: 79 17:17:07 0.004650 0.0333 BFGS: 80 17:17:07 0.001002 0.0154 BFGS: 81 17:17:07 0.000000 0.0003 BFGS: 82 17:17:07 0.000000 0.0000 BFGS: 83 17:17:07 0.000000 0.0000 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