element(s): ['Ni', 'Zr'] AFLOW prototype label: AB2_tI12_140_a_h Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4903', '0.80911514', '0.83663524'] model name: EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0. 0. 0.25 ] [0.83663524 0.33663524 0. ]] spacegroup = 140 cell = [[6.4903, 0, 0], [0, 6.4903, 0], [0, 0, 5.2514]] ========================================= Step Time Energy fmax BFGS: 0 13:41:55 -73.807236 0.6088 BFGS: 1 13:41:55 -73.841157 0.5601 BFGS: 2 13:41:55 -73.929195 0.2910 BFGS: 3 13:41:55 -73.931139 0.2514 BFGS: 4 13:41:55 -73.933333 0.2002 BFGS: 5 13:41:55 -73.937187 0.1104 BFGS: 6 13:41:55 -73.941022 0.1494 BFGS: 7 13:41:55 -73.943390 0.1512 BFGS: 8 13:41:55 -73.944568 0.1315 BFGS: 9 13:41:55 -73.945926 0.0986 BFGS: 10 13:41:55 -73.948061 0.0657 BFGS: 11 13:41:55 -73.950151 0.0491 BFGS: 12 13:41:55 -73.951115 0.0176 BFGS: 13 13:41:55 -73.951275 0.0053 BFGS: 14 13:41:55 -73.951282 0.0005 BFGS: 15 13:41:55 -73.951282 0.0000 BFGS: 16 13:41:55 -73.951282 0.0000 BFGS: 17 13:41:55 -73.951282 0.0000 BFGS: 18 13:41:55 -73.951282 0.0000 BFGS: 19 13:41:55 -73.951282 0.0000 Minimization converged after 19 steps. Maximum force component: 1.2313589593616077e-09 eV/Angstrom Maximum stress component: 3.4953069939210104e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [3.85185989e-34 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [8.31670058e-01 3.31670058e-01 0.00000000e+00] [1.68329942e-01 6.68329942e-01 0.00000000e+00] [6.68329942e-01 8.31670058e-01 4.50158735e-35] [3.31670058e-01 1.68329942e-01 1.35047621e-35] [1.68329942e-01 3.31670058e-01 5.00000000e-01] [8.31670058e-01 6.68329942e-01 5.00000000e-01] [3.31670058e-01 8.31670058e-01 5.00000000e-01] [6.68329942e-01 1.68329942e-01 5.00000000e-01]] cellpar = Cell([[6.475853917484608, -4.477529098373329e-36, 4.60012277318608e-32], [-3.5690316773621544e-36, 6.475853917484613, 2.830807237510801e-19], [3.3295603785325194e-33, 2.20438425902912e-19, 5.34791894745655]]) forces = [[-1.99552656e-32 1.37974518e-68 -1.41752227e-64] [-1.99552656e-32 -3.39639172e-52 -8.23977379e-33] [ 1.99552656e-32 -5.09458758e-51 -1.23596607e-31] [ 1.99552656e-32 7.64188138e-52 1.85394910e-32] [-1.23135896e-09 -1.23135896e-09 -5.38267215e-29] [ 1.23135896e-09 1.23135896e-09 5.38267215e-29] [ 1.23135896e-09 -1.23135896e-09 -5.38267215e-29] [-1.23135896e-09 1.23135896e-09 5.38267215e-29] [ 1.23135896e-09 -1.23135896e-09 -5.38267215e-29] [-1.23135896e-09 1.23135896e-09 5.38102420e-29] [-1.23135896e-09 -1.23135896e-09 -5.38184817e-29] [ 1.23135896e-09 1.23135896e-09 5.38267215e-29]] stress = [8.49122702e-12 8.49122702e-12 3.49530699e-11 5.26779554e-27 9.55444040e-45 1.75278736e-60] energy per atom = -6.1626067987896045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0