element(s): ['Mg', 'Zn'] AFLOW prototype label: AB2_oC12_63_c_ac Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9129', '1.5940483', '1.0959311', '0.63662035', '0.29208245'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Zn', 'Zn'] representative atom coordinates = [[0. 0.63662035 0.25 ] [0. 0. 0. ] [0. 0.29208245 0.25 ]] spacegroup = 63 cell = [[4.9129, 0, 0], [0, 7.8314, 0], [0, 0, 5.3842]] ========================================= Step Time Energy fmax BFGS: 0 15:27:06 -8.996155 1.031171 BFGS: 1 15:27:06 -9.042399 1.032041 BFGS: 2 15:27:06 -9.199439 1.034780 BFGS: 3 15:27:06 -9.356301 1.035235 BFGS: 4 15:27:06 -9.512765 1.034435 BFGS: 5 15:27:06 -9.668385 1.030915 BFGS: 6 15:27:06 -9.822844 1.025906 BFGS: 7 15:27:06 -9.975794 1.017768 BFGS: 8 15:27:06 -10.126852 1.008478 BFGS: 9 15:27:06 -10.275662 0.999391 BFGS: 10 15:27:06 -10.421919 0.988519 BFGS: 11 15:27:06 -10.565215 0.974694 BFGS: 12 15:27:06 -10.705239 0.958416 BFGS: 13 15:27:06 -10.841684 0.939597 BFGS: 14 15:27:06 -10.974149 0.917959 BFGS: 15 15:27:07 -11.102317 0.893835 BFGS: 16 15:27:07 -11.225585 0.867289 BFGS: 17 15:27:07 -11.343509 0.838056 BFGS: 18 15:27:07 -11.455745 0.806006 BFGS: 19 15:27:07 -11.561863 0.770586 BFGS: 20 15:27:07 -11.661435 0.732784 BFGS: 21 15:27:07 -11.754033 0.693589 BFGS: 22 15:27:07 -11.839059 0.650054 BFGS: 23 15:27:07 -11.915912 0.604921 BFGS: 24 15:27:07 -11.983969 0.556406 BFGS: 25 15:27:07 -12.042603 0.522789 BFGS: 26 15:27:07 -12.091231 0.493669 BFGS: 27 15:27:07 -12.129595 0.445824 BFGS: 28 15:27:07 -12.157879 0.376911 BFGS: 29 15:27:07 -12.177954 0.289424 BFGS: 30 15:27:07 -12.195212 0.360619 BFGS: 31 15:27:07 -12.218090 0.370135 BFGS: 32 15:27:07 -12.254838 0.365390 BFGS: 33 15:27:07 -12.297488 0.301665 BFGS: 34 15:27:07 -12.323307 0.213254 BFGS: 35 15:27:07 -12.332844 0.144922 BFGS: 36 15:27:07 -12.334866 0.119987 BFGS: 37 15:27:07 -12.335964 0.109402 BFGS: 38 15:27:07 -12.336955 0.102846 BFGS: 39 15:27:07 -12.338371 0.090775 BFGS: 40 15:27:07 -12.340159 0.063961 BFGS: 41 15:27:07 -12.341270 0.045032 BFGS: 42 15:27:07 -12.341633 0.029825 BFGS: 43 15:27:07 -12.341720 0.021264 BFGS: 44 15:27:07 -12.341749 0.023261 BFGS: 45 15:27:07 -12.341883 0.028926 BFGS: 46 15:27:07 -12.342073 0.028689 BFGS: 47 15:27:07 -12.342350 0.023636 BFGS: 48 15:27:07 -12.342573 0.024082 BFGS: 49 15:27:07 -12.342797 0.024735 BFGS: 50 15:27:07 -12.342903 0.017356 BFGS: 51 15:27:07 -12.342970 0.007483 BFGS: 52 15:27:07 -12.342987 0.002100 BFGS: 53 15:27:07 -12.342989 0.000251 BFGS: 54 15:27:07 -12.342989 0.000043 BFGS: 55 15:27:07 -12.342989 0.000003 BFGS: 56 15:27:07 -12.342989 0.000000 BFGS: 57 15:27:07 -12.342989 0.000000 BFGS: 58 15:27:07 -12.342989 0.000000 Minimization converged after 58 steps. Maximum force component: 1.4717461098256633e-09 eV/Angstrom Maximum stress component: 3.349385984011575e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.12039489e-34 6.54787143e-01 2.50000000e-01] [7.60666087e-35 3.45212857e-01 7.50000000e-01] [5.00000000e-01 1.54787143e-01 2.50000000e-01] [5.00000000e-01 8.45212857e-01 7.50000000e-01] [0.00000000e+00 1.13412470e-16 0.00000000e+00] [0.00000000e+00 1.13412470e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.13587844e-01 2.50000000e-01] [3.66590082e-37 6.86412156e-01 7.50000000e-01] [5.00000000e-01 8.13587844e-01 2.50000000e-01] [5.00000000e-01 1.86412156e-01 7.50000000e-01]] cellpar = Cell([[4.217946179899762, -6.208008556418339e-37, 0.0], [7.526723015930916e-37, 6.982375969522507, 0.0], [0.0, 0.0, 4.849839662590354]]) forces = [[ 8.03835358e-47 7.45700443e-10 -4.78231113e-31] [-8.03835358e-47 -7.45700443e-10 4.78231113e-31] [ 8.03835358e-47 7.45700443e-10 -9.56462227e-31] [-8.03835358e-47 -7.45700443e-10 9.56462227e-31] [ 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] [ 1.03980401e-31 -1.47174611e-09 0.00000000e+00] [-1.03980401e-31 1.47174611e-09 0.00000000e+00] [ 5.19902007e-32 -1.47174611e-09 -4.78231113e-31] [-5.19902007e-32 1.47174611e-09 4.78231113e-31]] stress = [-8.40429189e-11 -3.34938598e-10 1.52950636e-11 0.00000000e+00 0.00000000e+00 -4.18519980e-34] energy per atom = -1.0285823802605003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0