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_ZhouJohnsonWadley_2004NISTretabulation_Pb__MO_988703794028_000 ==== 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 11:01:40 -4.030321 0.272881 BFGS: 1 11:01:41 -4.032584 0.233360 BFGS: 2 11:01:41 -4.037647 0.031877 BFGS: 3 11:01:41 -4.037689 0.028687 BFGS: 4 11:01:41 -4.037722 0.031665 BFGS: 5 11:01:41 -4.037827 0.029482 BFGS: 6 11:01:41 -4.037887 0.016487 BFGS: 7 11:01:41 -4.037907 0.004112 BFGS: 8 11:01:41 -4.037909 0.000706 BFGS: 9 11:01:41 -4.037909 0.000044 BFGS: 10 11:01:41 -4.037909 0.000003 BFGS: 11 11:01:41 -4.037909 0.000000 BFGS: 12 11:01:41 -4.037909 0.000000 Minimization converged after 12 steps. Maximum force component: 5.9298388830190185e-33 eV/Angstrom Maximum stress component: 2.0612149990238397e-11 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([[3.4890692830408736, -7.753089581893597e-18, -4.898758095001875e-38], [-1.7445346415204368, 3.021622634677356, -3.934950865803132e-37], [-8.392585339616517e-36, -2.3668050676779377e-35, 5.773028213234498]]) forces = [[ 2.68788120e-33 -1.55184894e-33 5.92983888e-33] [ 2.68788120e-33 -1.55184894e-33 -5.92983888e-33]] stress = [-2.06121500e-11 -2.06121500e-11 -5.12381584e-12 -3.68023309e-36 -6.37435070e-36 -4.62662314e-27] energy per atom = -2.0189545514904315 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0