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 14:12:41 -10.137750 1.161065 BFGS: 1 14:12:41 -10.196740 1.161811 BFGS: 2 14:12:41 -10.373733 1.162583 BFGS: 3 14:12:42 -10.549242 1.160973 BFGS: 4 14:12:42 -10.722936 1.157695 BFGS: 5 14:12:42 -10.894064 1.150570 BFGS: 6 14:12:42 -11.062151 1.142602 BFGS: 7 14:12:43 -11.226732 1.129466 BFGS: 8 14:12:43 -11.387612 1.113379 BFGS: 9 14:12:43 -11.544717 1.094986 BFGS: 10 14:12:43 -11.697954 1.072840 BFGS: 11 14:12:44 -11.847210 1.047517 BFGS: 12 14:12:44 -11.992642 1.017533 BFGS: 13 14:12:44 -12.134311 0.983947 BFGS: 14 14:12:44 -12.272370 0.946686 BFGS: 15 14:12:45 -12.406953 0.906160 BFGS: 16 14:12:45 -12.538097 0.861298 BFGS: 17 14:12:45 -12.665745 0.831979 BFGS: 18 14:12:46 -12.789795 0.882695 BFGS: 19 14:12:46 -12.909997 0.921072 BFGS: 20 14:12:47 -13.025564 0.945334 BFGS: 21 14:12:47 -13.135584 0.952752 BFGS: 22 14:12:48 -13.238865 0.940098 BFGS: 23 14:12:48 -13.333889 0.903598 BFGS: 24 14:12:48 -13.418795 0.838467 BFGS: 25 14:12:49 -13.491092 0.738659 BFGS: 26 14:12:49 -13.547572 0.594983 BFGS: 27 14:12:49 -13.584202 0.389949 BFGS: 28 14:12:49 -13.595615 0.126789 BFGS: 29 14:12:50 -13.597130 0.106657 BFGS: 30 14:12:50 -13.599594 0.085934 BFGS: 31 14:12:50 -13.599782 0.087776 BFGS: 32 14:12:50 -13.600993 0.085193 BFGS: 33 14:12:50 -13.602237 0.080342 BFGS: 34 14:12:50 -13.603328 0.054159 BFGS: 35 14:12:50 -13.603630 0.017191 BFGS: 36 14:12:50 -13.603680 0.012294 BFGS: 37 14:12:51 -13.603692 0.010952 BFGS: 38 14:12:51 -13.603715 0.007635 BFGS: 39 14:12:51 -13.603740 0.007082 BFGS: 40 14:12:52 -13.603755 0.003590 BFGS: 41 14:12:52 -13.603758 0.000727 BFGS: 42 14:12:52 -13.603758 0.000081 BFGS: 43 14:12:53 -13.603758 0.000005 BFGS: 44 14:12:53 -13.603758 0.000000 BFGS: 45 14:12:53 -13.603758 0.000000 Minimization converged after 45 steps. Maximum force component: 6.764915879671289e-09 eV/Angstrom Maximum stress component: 1.5340510655309196e-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([[4.624341621134096, 2.740626104417278e-17, -5.974886178079746e-37], [-2.312170810567048, 4.004797319679842, 1.6301657330061106e-36], [-8.559139769735548e-37, -3.27999954110196e-36, 7.489450603870039]]) forces = [[ 2.45490956e-46 6.58172508e-32 -2.14561216e-09] [ 1.27061187e-31 -5.55333054e-32 -2.14561216e-09] [ 1.56748381e-31 -7.40444072e-32 2.14561216e-09] [-9.49990187e-33 -1.64543127e-32 2.14561216e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.20745756e-25 6.76491588e-09 2.24904114e-45] [-5.85858901e-09 -3.38245794e-09 -3.84644192e-33] [ 5.85858901e-09 -3.38245794e-09 9.61610479e-33] [ 8.49856577e-25 -6.76491588e-09 -2.24904114e-45] [ 5.85858901e-09 3.38245794e-09 3.67560870e-46] [-5.85858901e-09 3.38245794e-09 1.88148027e-45]] stress = [ 1.53405107e-10 1.53405107e-10 9.52189630e-11 1.09586912e-33 -1.89810100e-33 -1.85518574e-27] 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