element(s): ['Mg', 'Zn'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1695', '1.6418416', '0.56282039', '0.16949368'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Zn', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.06282039] [0. 0. 0. ] [0.83050632 0.66101264 0.25 ]] spacegroup = 194 cell = [[5.1695, 0, 0], [-2.58475, 4.4769183248637, 0], [0, 0, 8.4875]] ========================================= Step Time Energy fmax BFGS: 0 17:25:54 -10.137750 1.1611 BFGS: 1 17:25:54 -10.196740 1.1618 BFGS: 2 17:25:54 -10.373733 1.1626 BFGS: 3 17:25:54 -10.549242 1.1610 BFGS: 4 17:25:54 -10.722936 1.1577 BFGS: 5 17:25:54 -10.894064 1.1506 BFGS: 6 17:25:54 -11.062151 1.1426 BFGS: 7 17:25:54 -11.226732 1.1295 BFGS: 8 17:25:54 -11.387612 1.1134 BFGS: 9 17:25:54 -11.544717 1.0950 BFGS: 10 17:25:54 -11.697954 1.0728 BFGS: 11 17:25:54 -11.847210 1.0475 BFGS: 12 17:25:54 -11.992642 1.0175 BFGS: 13 17:25:54 -12.134311 0.9839 BFGS: 14 17:25:54 -12.272370 0.9467 BFGS: 15 17:25:54 -12.406953 0.9062 BFGS: 16 17:25:54 -12.538097 0.8613 BFGS: 17 17:25:54 -12.665745 0.8320 BFGS: 18 17:25:54 -12.789795 0.8827 BFGS: 19 17:25:55 -12.909997 0.9211 BFGS: 20 17:25:55 -13.025564 0.9453 BFGS: 21 17:25:55 -13.135584 0.9528 BFGS: 22 17:25:55 -13.238865 0.9401 BFGS: 23 17:25:55 -13.333889 0.9036 BFGS: 24 17:25:55 -13.418795 0.8385 BFGS: 25 17:25:55 -13.491092 0.7387 BFGS: 26 17:25:55 -13.547572 0.5950 BFGS: 27 17:25:55 -13.584202 0.3899 BFGS: 28 17:25:55 -13.595615 0.1268 BFGS: 29 17:25:55 -13.597130 0.1067 BFGS: 30 17:25:55 -13.599594 0.0859 BFGS: 31 17:25:55 -13.599782 0.0878 BFGS: 32 17:25:55 -13.600993 0.0852 BFGS: 33 17:25:55 -13.602237 0.0803 BFGS: 34 17:25:55 -13.603328 0.0542 BFGS: 35 17:25:55 -13.603630 0.0172 BFGS: 36 17:25:55 -13.603680 0.0123 BFGS: 37 17:25:55 -13.603692 0.0110 BFGS: 38 17:25:55 -13.603715 0.0076 BFGS: 39 17:25:55 -13.603740 0.0071 BFGS: 40 17:25:55 -13.603755 0.0036 BFGS: 41 17:25:55 -13.603758 0.0007 BFGS: 42 17:25:55 -13.603758 0.0001 BFGS: 43 17:25:56 -13.603758 0.0000 BFGS: 44 17:25:56 -13.603758 0.0000 BFGS: 45 17:25:56 -13.603758 0.0000 Minimization converged after 45 steps. Maximum force component: 6.764900497082572e-09 eV/Angstrom Maximum stress component: 1.5340455573649839e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 6.31834941e-02] [6.66666663e-01 3.33333337e-01 5.63183494e-01] [6.66666663e-01 3.33333337e-01 9.36816506e-01] [3.33333330e-01 6.66666670e-01 4.36816506e-01] [9.99999997e-01 3.33333352e-09 2.61613673e-17] [9.99999997e-01 3.33333352e-09 5.00000000e-01] [8.31095567e-01 6.62191145e-01 2.50000000e-01] [3.37808855e-01 1.68904433e-01 2.50000000e-01] [8.31095567e-01 1.68904433e-01 2.50000000e-01] [1.68904426e-01 3.37808862e-01 7.50000000e-01] [6.62191138e-01 8.31095574e-01 7.50000000e-01] [1.68904426e-01 8.31095574e-01 7.50000000e-01]] cellpar = Cell([[4.6243416211340955, 4.17631326956264e-17, -6.070138188321818e-38], [-2.3121708105670478, 4.00479731967984, -3.378138462600752e-39], [2.983096634956531e-37, 2.190619965335781e-36, 7.489450603870038]]) forces = [[ 5.69994112e-32 -6.27063915e-46 -2.14561158e-09] [ 1.51998430e-31 -6.58172508e-32 -2.14561158e-09] [ 1.13998822e-31 6.58172508e-32 2.14561158e-09] [ 8.33516956e-47 -6.58172508e-32 2.14561158e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.19199453e-24 6.76490050e-09 -1.53857677e-32] [-5.85857568e-09 -3.38245025e-09 1.53857677e-32] [ 5.85857568e-09 -3.38245025e-09 1.53857677e-32] [ 3.64813915e-25 -6.76490050e-09 -3.84644192e-33] [ 5.85857568e-09 3.38245025e-09 1.15393257e-32] [-5.85857568e-09 3.38245025e-09 -7.69288383e-33]] stress = [ 1.53404556e-10 1.53404556e-10 9.52184442e-11 -3.28760736e-33 1.53495108e-47 -4.81730180e-26] energy per atom = -1.1336464839087903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0