element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', '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: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] 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. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 19:12:20 -36.557593 0.7127 BFGS: 1 19:12:20 -36.616609 0.6324 BFGS: 2 19:12:20 -36.803722 0.2250 BFGS: 3 19:12:20 -36.832911 0.1182 BFGS: 4 19:12:20 -36.834204 0.1190 BFGS: 5 19:12:20 -36.846920 0.1246 BFGS: 6 19:12:20 -36.849467 0.1236 BFGS: 7 19:12:20 -36.860022 0.1126 BFGS: 8 19:12:20 -36.862911 0.1065 BFGS: 9 19:12:20 -36.865398 0.1012 BFGS: 10 19:12:20 -36.868088 0.0973 BFGS: 11 19:12:20 -36.872270 0.0932 BFGS: 12 19:12:20 -36.875218 0.0920 BFGS: 13 19:12:20 -36.877037 0.0920 BFGS: 14 19:12:20 -36.878652 0.0911 BFGS: 15 19:12:20 -36.880851 0.0864 BFGS: 16 19:12:20 -36.883087 0.0770 BFGS: 17 19:12:20 -36.884540 0.0662 BFGS: 18 19:12:20 -36.885275 0.0590 BFGS: 19 19:12:20 -36.886065 0.0519 BFGS: 20 19:12:20 -36.887255 0.0441 BFGS: 21 19:12:20 -36.888345 0.0341 BFGS: 22 19:12:20 -36.888857 0.0351 BFGS: 23 19:12:20 -36.889038 0.0367 BFGS: 24 19:12:20 -36.889229 0.0379 BFGS: 25 19:12:20 -36.889658 0.0391 BFGS: 26 19:12:20 -36.890485 0.0463 BFGS: 27 19:12:20 -36.891741 0.0562 BFGS: 28 19:12:20 -36.892968 0.0553 BFGS: 29 19:12:20 -36.893775 0.0460 BFGS: 30 19:12:20 -36.894199 0.0345 BFGS: 31 19:12:20 -36.894472 0.0228 BFGS: 32 19:12:20 -36.894640 0.0157 BFGS: 33 19:12:20 -36.894711 0.0164 BFGS: 34 19:12:20 -36.894759 0.0169 BFGS: 35 19:12:20 -36.894853 0.0174 BFGS: 36 19:12:20 -36.895068 0.0239 BFGS: 37 19:12:20 -36.895529 0.0324 BFGS: 38 19:12:20 -36.896271 0.0351 BFGS: 39 19:12:20 -36.896975 0.0242 BFGS: 40 19:12:20 -36.897266 0.0088 BFGS: 41 19:12:20 -36.897307 0.0074 BFGS: 42 19:12:20 -36.897310 0.0069 BFGS: 43 19:12:20 -36.897311 0.0067 BFGS: 44 19:12:20 -36.897318 0.0060 BFGS: 45 19:12:20 -36.897332 0.0051 BFGS: 46 19:12:20 -36.897365 0.0046 BFGS: 47 19:12:20 -36.897423 0.0045 BFGS: 48 19:12:20 -36.897488 0.0036 BFGS: 49 19:12:20 -36.897521 0.0015 BFGS: 50 19:12:20 -36.897528 0.0003 BFGS: 51 19:12:20 -36.897528 0.0000 BFGS: 52 19:12:20 -36.897528 0.0000 BFGS: 53 19:12:20 -36.897528 0.0000 BFGS: 54 19:12:20 -36.897528 0.0000 Minimization converged after 54 steps. Maximum force component: 3.5260625231257896e-09 eV/Angstrom Maximum stress component: 1.8806446675081693e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.25 0.25 0.63225106] [0.75 0.75 0.86774894] [0.75 0.75 0.36774894] [0.25 0.25 0.13225106] [0.39617306 0.94788358 0.21146625] [0.10382694 0.55211642 0.21146625] [0.60382694 0.44788358 0.28853375] [0.89617306 0.05211642 0.28853375] [0.60382694 0.05211642 0.78853375] [0.89617306 0.44788358 0.78853375] [0.39617306 0.55211642 0.71146625] [0.10382694 0.94788358 0.71146625] [0.63703604 0.9365203 0.34035513] [0.86296396 0.5634797 0.34035513] [0.36296396 0.4365203 0.15964487] [0.13703604 0.0634797 0.15964487] [0.36296396 0.0634797 0.65964487] [0.13703604 0.4365203 0.65964487] [0.63703604 0.5634797 0.84035513] [0.86296396 0.9365203 0.84035513]] cellpar = Cell([[4.7325014313424605, -4.800852981397593e-36, 0.0], [1.9012094009295736e-37, 7.972348499386126, 0.0], [0.0, 0.0, 8.62076974665955]]) 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] [-2.33330335e-31 2.36700327e-67 -4.99586350e-10] [-3.49995503e-31 3.55050490e-67 4.99586350e-10] [ 2.33330335e-31 -2.36700327e-67 4.99586350e-10] [ 2.91662919e-31 -2.95875408e-67 -4.99586350e-10] [ 1.98878147e-09 -3.33661637e-09 3.52606252e-09] [-1.98878147e-09 3.33661637e-09 3.52606252e-09] [-1.98878147e-09 -3.33661637e-09 -3.52606252e-09] [ 1.98878147e-09 3.33661637e-09 -3.52606252e-09] [-1.98878147e-09 3.33661637e-09 -3.52606252e-09] [ 1.98878147e-09 -3.33661637e-09 -3.52606252e-09] [ 1.98878147e-09 3.33661637e-09 3.52606252e-09] [-1.98878147e-09 -3.33661637e-09 3.52606252e-09] [-6.66390537e-11 -2.65759661e-09 -1.86900390e-09] [ 6.66390537e-11 2.65759661e-09 -1.86900390e-09] [ 6.66390537e-11 -2.65759661e-09 1.86900390e-09] [-6.66390537e-11 2.65759661e-09 1.86900390e-09] [ 6.66390537e-11 2.65759661e-09 1.86900390e-09] [-6.66390537e-11 -2.65759661e-09 1.86900390e-09] [-6.66390537e-11 2.65759661e-09 -1.86900390e-09] [ 6.66390537e-11 -2.65759661e-09 -1.86900390e-09]] stress = [ 1.88064467e-10 -9.69323298e-11 1.45623402e-10 0.00000000e+00 0.00000000e+00 1.30678284e-33] energy per atom = -1.5373969949891062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0