element(s): ['Mg'] 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: ['3.1895', '1.6237655'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mg__MO_894868634445_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.1895, 0, 0], [-1.59475, 2.7621880253705, 0], [0, 0, 5.179]] ========================================= Step Time Energy fmax BFGS: 0 14:59:10 -3.099224 0.0798 BFGS: 1 14:59:10 -3.099392 0.0715 BFGS: 2 14:59:10 -3.099985 0.0069 BFGS: 3 14:59:10 -3.099986 0.0049 BFGS: 4 14:59:10 -3.099987 0.0041 BFGS: 5 14:59:10 -3.099990 0.0039 BFGS: 6 14:59:10 -3.099992 0.0023 BFGS: 7 14:59:10 -3.099993 0.0008 BFGS: 8 14:59:10 -3.099993 0.0002 BFGS: 9 14:59:10 -3.099993 0.0000 BFGS: 10 14:59:10 -3.099993 0.0000 BFGS: 11 14:59:10 -3.099993 0.0000 BFGS: 12 14:59:10 -3.099993 0.0000 Minimization converged after 12 steps. Maximum force component: 2.1407758918591973e-32 eV/Angstrom Maximum stress component: 9.480687655055714e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.199308180213974, 2.6456896950481147e-18, 2.997343117967784e-39], [-1.599654090106987, 2.7706821586006636, -6.288415570664517e-39], [-4.409429074040833e-37, -1.6800098530458795e-36, 5.210411220997314]]) forces = [[-1.84849303e-33 3.55742649e-34 2.14077589e-32] [ 1.84849303e-33 -3.55742649e-34 -2.14077589e-32]] stress = [-1.84146044e-12 -1.84146044e-12 -9.48068766e-12 -2.51867278e-48 -8.08091577e-49 -6.53638134e-28] energy per atom = -1.549996488255367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0