&input atom='Mg', rel=1, config='[Ne] 3s2 3p0 3d-1' iswitch=3, dft='PBE', / &inputp lloc=2, pseudotype=2, nlcc=.true., file_pseudopw='Mg.pbe-n-rrkj.UPF', author='PG', / 3 3S 1 0 2.00 0.00 2.50 2.50 3P 2 1 0.00 0.00 2.70 2.70 3D 3 2 -2.00 0.25 2.30 2.30