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 13:32:44 -8.996155 1.0312 BFGS: 1 13:32:44 -9.042399 1.0320 BFGS: 2 13:32:44 -9.199439 1.0348 BFGS: 3 13:32:44 -9.356301 1.0352 BFGS: 4 13:32:44 -9.512765 1.0344 BFGS: 5 13:32:44 -9.668385 1.0309 BFGS: 6 13:32:44 -9.822844 1.0259 BFGS: 7 13:32:44 -9.975794 1.0178 BFGS: 8 13:32:44 -10.126852 1.0085 BFGS: 9 13:32:44 -10.275662 0.9994 BFGS: 10 13:32:44 -10.421919 0.9885 BFGS: 11 13:32:44 -10.565215 0.9747 BFGS: 12 13:32:44 -10.705239 0.9584 BFGS: 13 13:32:44 -10.841684 0.9396 BFGS: 14 13:32:44 -10.974149 0.9180 BFGS: 15 13:32:44 -11.102317 0.8938 BFGS: 16 13:32:44 -11.225585 0.8673 BFGS: 17 13:32:44 -11.343509 0.8381 BFGS: 18 13:32:44 -11.455745 0.8060 BFGS: 19 13:32:44 -11.561863 0.7706 BFGS: 20 13:32:44 -11.661435 0.7328 BFGS: 21 13:32:44 -11.754033 0.6936 BFGS: 22 13:32:44 -11.839059 0.6501 BFGS: 23 13:32:45 -11.915912 0.6049 BFGS: 24 13:32:45 -11.983969 0.5564 BFGS: 25 13:32:45 -12.042603 0.5228 BFGS: 26 13:32:45 -12.091231 0.4937 BFGS: 27 13:32:45 -12.129595 0.4458 BFGS: 28 13:32:45 -12.157879 0.3769 BFGS: 29 13:32:45 -12.177954 0.2894 BFGS: 30 13:32:45 -12.195212 0.3606 BFGS: 31 13:32:45 -12.218090 0.3701 BFGS: 32 13:32:45 -12.254838 0.3654 BFGS: 33 13:32:45 -12.297488 0.3017 BFGS: 34 13:32:45 -12.323307 0.2133 BFGS: 35 13:32:45 -12.332844 0.1449 BFGS: 36 13:32:45 -12.334866 0.1200 BFGS: 37 13:32:45 -12.335964 0.1094 BFGS: 38 13:32:45 -12.336955 0.1028 BFGS: 39 13:32:45 -12.338371 0.0908 BFGS: 40 13:32:45 -12.340159 0.0640 BFGS: 41 13:32:45 -12.341270 0.0450 BFGS: 42 13:32:45 -12.341633 0.0298 BFGS: 43 13:32:45 -12.341720 0.0213 BFGS: 44 13:32:45 -12.341749 0.0233 BFGS: 45 13:32:45 -12.341883 0.0289 BFGS: 46 13:32:45 -12.342073 0.0287 BFGS: 47 13:32:45 -12.342350 0.0236 BFGS: 48 13:32:45 -12.342573 0.0241 BFGS: 49 13:32:45 -12.342797 0.0247 BFGS: 50 13:32:45 -12.342903 0.0174 BFGS: 51 13:32:45 -12.342970 0.0075 BFGS: 52 13:32:45 -12.342987 0.0021 BFGS: 53 13:32:45 -12.342989 0.0003 BFGS: 54 13:32:45 -12.342989 0.0000 BFGS: 55 13:32:45 -12.342989 0.0000 BFGS: 56 13:32:45 -12.342989 0.0000 BFGS: 57 13:32:45 -12.342989 0.0000 BFGS: 58 13:32:45 -12.342989 0.0000 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