element(s): ['Pb'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5121', '1.6714786'] model name: EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pb'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.5121, 0, 0], [-1.75605, 3.0415678206313, 0], [0, 0, 5.8704]] ========================================= Step Time Energy fmax BFGS: 0 15:06:15 -4.028077 0.6245 BFGS: 1 15:06:15 -4.041610 0.4606 BFGS: 2 15:06:15 -4.058570 0.1027 BFGS: 3 15:06:15 -4.059143 0.0516 BFGS: 4 15:06:15 -4.059213 0.0364 BFGS: 5 15:06:15 -4.059271 0.0291 BFGS: 6 15:06:15 -4.059427 0.0405 BFGS: 7 15:06:15 -4.059635 0.0449 BFGS: 8 15:06:15 -4.059851 0.0329 BFGS: 9 15:06:15 -4.059982 0.0110 BFGS: 10 15:06:15 -4.059998 0.0012 BFGS: 11 15:06:15 -4.059998 0.0001 BFGS: 12 15:06:15 -4.059998 0.0000 BFGS: 13 15:06:15 -4.059998 0.0000 BFGS: 14 15:06:15 -4.059998 0.0000 Minimization converged after 14 steps. Maximum force component: 4.457868548160535e-34 eV/Angstrom Maximum stress component: 2.2740761165937905e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.471986528756274, -2.3869549772073245e-18, 5.721861157818579e-37], [-1.735993264378137, 3.0068285355002833, -1.908245346883755e-36], [3.8962248856744764e-36, 5.369308398225944e-36, 5.669730264045608]]) forces = [[ 4.45786855e-34 -3.06473871e-52 7.34660249e-71] [-4.45786855e-34 3.06473871e-52 -7.34660249e-71]] stress = [ 1.56390985e-10 1.56390985e-10 2.27407612e-10 6.54588265e-36 1.13378013e-35 -5.63993470e-26] energy per atom = -2.0299992097480084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0