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: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== 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 14:24:59 -16.457114 0.600997 BFGS: 1 14:24:59 -16.464355 0.594471 BFGS: 2 14:24:59 -16.504237 0.557157 BFGS: 3 14:24:59 -16.540965 0.519514 BFGS: 4 14:24:59 -16.575162 0.481294 BFGS: 5 14:24:59 -16.607294 0.442213 BFGS: 6 14:24:59 -16.637692 0.401952 BFGS: 7 14:24:59 -16.666579 0.360170 BFGS: 8 14:25:00 -16.694090 0.393556 BFGS: 9 14:25:00 -16.720287 0.430449 BFGS: 10 14:25:00 -16.745182 0.462474 BFGS: 11 14:25:00 -16.768765 0.489050 BFGS: 12 14:25:00 -16.791035 0.509461 BFGS: 13 14:25:00 -16.812038 0.522823 BFGS: 14 14:25:00 -16.831913 0.528015 BFGS: 15 14:25:00 -16.850937 0.523524 BFGS: 16 14:25:00 -16.869580 0.507157 BFGS: 17 14:25:00 -16.888556 0.475428 BFGS: 18 14:25:00 -16.908861 0.422056 BFGS: 19 14:25:00 -16.931816 0.332825 BFGS: 20 14:25:00 -16.958145 0.290524 BFGS: 21 14:25:00 -16.969564 0.305711 BFGS: 22 14:25:00 -16.980783 0.280627 BFGS: 23 14:25:00 -16.987860 0.236056 BFGS: 24 14:25:00 -16.998360 0.218551 BFGS: 25 14:25:01 -17.011668 0.155174 BFGS: 26 14:25:01 -17.023521 0.118744 BFGS: 27 14:25:01 -17.028191 0.079653 BFGS: 28 14:25:01 -17.029165 0.053938 BFGS: 29 14:25:01 -17.029386 0.054068 BFGS: 30 14:25:01 -17.029745 0.062631 BFGS: 31 14:25:01 -17.030536 0.075380 BFGS: 32 14:25:01 -17.032035 0.083196 BFGS: 33 14:25:01 -17.033932 0.072095 BFGS: 34 14:25:01 -17.035083 0.043658 BFGS: 35 14:25:01 -17.035362 0.035194 BFGS: 36 14:25:01 -17.035413 0.032867 BFGS: 37 14:25:01 -17.035457 0.029970 BFGS: 38 14:25:01 -17.035572 0.023515 BFGS: 39 14:25:01 -17.035780 0.013604 BFGS: 40 14:25:01 -17.036070 0.012821 BFGS: 41 14:25:01 -17.036282 0.007170 BFGS: 42 14:25:01 -17.036349 0.002677 BFGS: 43 14:25:01 -17.036355 0.000493 BFGS: 44 14:25:01 -17.036355 0.000064 BFGS: 45 14:25:01 -17.036355 0.000010 BFGS: 46 14:25:01 -17.036355 0.000002 BFGS: 47 14:25:01 -17.036355 0.000000 BFGS: 48 14:25:02 -17.036355 0.000000 BFGS: 49 14:25:02 -17.036355 0.000000 Minimization converged after 49 steps. Maximum force component: 3.6052496994731795e-09 eV/Angstrom Maximum stress component: 1.5429117015135594e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 6.66666667e-01 2.50000000e-01] [1.73524370e-35 3.33333333e-01 7.50000000e-01] [5.00000000e-01 1.66666667e-01 2.50000000e-01] [5.00000000e-01 8.33333333e-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 3.33333333e-01 2.50000000e-01] [6.34117823e-39 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01]] cellpar = Cell([[4.523375358242111, 1.6182889567570176e-36, 0.0], [3.0661066634287746e-36, 7.834715940525394, 0.0], [0.0, 0.0, 5.414832068238579]]) forces = [[-1.04540449e-32 3.60524970e-09 5.33943666e-31] [-6.96936324e-33 -3.60524970e-09 -5.33943666e-31] [-1.21963857e-32 3.60524970e-09 2.66971833e-31] [-1.04540449e-32 -3.60524970e-09 -2.66971833e-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] [-1.01338343e-45 -2.58946349e-09 0.00000000e+00] [-1.08896301e-33 2.58946349e-09 0.00000000e+00] [-1.01338343e-45 -2.58946349e-09 -2.66971833e-31] [ 1.01338343e-45 2.58946349e-09 2.66971833e-31]] stress = [ 1.54291170e-10 -7.03635286e-11 1.48857397e-10 0.00000000e+00 0.00000000e+00 -1.42991711e-46] energy per atom = -1.419696235875426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oC12_63_c_ac, while relaxed is AB2_hP6_194_c_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.