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: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001 ==== 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 13:03:02 -17.983776 0.466112 BFGS: 1 13:03:02 -17.998228 0.241630 BFGS: 2 13:03:02 -18.004064 0.057626 BFGS: 3 13:03:02 -18.004310 0.054404 BFGS: 4 13:03:03 -18.006150 0.044419 BFGS: 5 13:03:03 -18.006485 0.023024 BFGS: 6 13:03:03 -18.006545 0.010320 BFGS: 7 13:03:03 -18.006551 0.010245 BFGS: 8 13:03:04 -18.006564 0.009525 BFGS: 9 13:03:04 -18.006584 0.010154 BFGS: 10 13:03:04 -18.006608 0.009663 BFGS: 11 13:03:04 -18.006619 0.004419 BFGS: 12 13:03:05 -18.006621 0.002521 BFGS: 13 13:03:05 -18.006621 0.002334 BFGS: 14 13:03:05 -18.006621 0.002161 BFGS: 15 13:03:05 -18.006622 0.001692 BFGS: 16 13:03:06 -18.006623 0.001614 BFGS: 17 13:03:06 -18.006624 0.001492 BFGS: 18 13:03:06 -18.006624 0.000711 BFGS: 19 13:03:06 -18.006624 0.000126 BFGS: 20 13:03:07 -18.006624 0.000016 BFGS: 21 13:03:07 -18.006624 0.000001 BFGS: 22 13:03:07 -18.006624 0.000000 BFGS: 23 13:03:08 -18.006624 0.000000 Minimization converged after 23 steps. Maximum force component: 8.056032919455413e-10 eV/Angstrom Maximum stress component: 3.632411933768358e-11 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 6.05962378e-02] [6.66666663e-01 3.33333337e-01 5.60596238e-01] [6.66666663e-01 3.33333337e-01 9.39403762e-01] [3.33333330e-01 6.66666670e-01 4.39403762e-01] [9.99999997e-01 3.33333352e-09 2.61613673e-17] [9.99999997e-01 3.33333352e-09 5.00000000e-01] [8.32063737e-01 6.64127485e-01 2.50000000e-01] [3.35872515e-01 1.67936263e-01 2.50000000e-01] [8.32063737e-01 1.67936263e-01 2.50000000e-01] [1.67936256e-01 3.35872522e-01 7.50000000e-01] [6.64127478e-01 8.32063744e-01 7.50000000e-01] [1.67936256e-01 8.32063744e-01 7.50000000e-01]] cellpar = Cell([[5.17770542191042, -5.427019176672064e-19, 1.558419623561809e-38], [-2.58885271095521, 4.484024428686849, -7.766659698141063e-38], [1.6999906024815797e-38, -4.2945801990667006e-38, 8.49612068433705]]) forces = [[ 2.65917278e-33 3.22407565e-32 -2.22792040e-10] [ 5.31834555e-33 1.12560156e-48 -2.22792040e-10] [ 4.45785069e-49 -1.12615901e-48 2.22792040e-10] [-7.97751833e-33 -1.38174671e-32 2.22792040e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.90180631e-26 8.05603292e-10 -1.22176568e-31] [-6.97672916e-10 -4.02801646e-10 -1.74537955e-31] [ 6.97672916e-10 -4.02801646e-10 3.49075909e-32] [-1.20977890e-26 -8.05603292e-10 1.25537064e-47] [ 6.97672916e-10 4.02801646e-10 -4.17695167e-48] [-6.97672916e-10 4.02801646e-10 -8.37675476e-48]] stress = [ 1.01505263e-11 1.01505263e-11 3.63241193e-11 -5.31073808e-48 -2.18318974e-48 3.72843331e-27] energy per atom = -1.5005520185567907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0