element(s): ['Pb'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.975'] model name: EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pb'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.975, 0, 0], [0, 3.975, 0], [0, 0, 3.975]] ========================================= Step Time Energy fmax BFGS: 0 16:08:55 -3.953928 0.639943 BFGS: 1 16:08:55 -3.970661 0.578601 BFGS: 2 16:08:55 -4.024143 0.102500 BFGS: 3 16:08:55 -4.024827 0.064480 BFGS: 4 16:08:55 -4.025208 0.002998 BFGS: 5 16:08:55 -4.025209 0.000060 BFGS: 6 16:08:55 -4.025209 0.000000 BFGS: 7 16:08:55 -4.025209 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.649362850937683e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.8439476567133233, -6.506620690420327e-33, -2.5203311373164583e-33], [-3.469748737985949e-33, 3.8439476567133233, -4.856656445762036e-18], [3.700362326057237e-33, -4.856656445762035e-18, 3.8439476567133233]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 5.64936285e-14 5.64936285e-14 5.64936285e-14 -1.80626180e-30 -1.30342353e-35 4.13143997e-52] energy per atom = -2.0126044191316224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0