Dear, Paolo Thanks a lot.
>>I am wondering if LD1 can handle 3S and 4S at the same time. >> >> > >presently you cannot use both 3s and 4s states to generate a >(norm-conserving) pseudopotential, because the pseudization >may produce only nodeless pseudo-states. > > I see. >For the case pseudotype=1, i.e. one state per angular momentum, >semilocal form, the procedure is explained in some detail in the >notes: atomic_doc/pseudo-gen.tex . Remember to check for the >nonlocal form as well (convert the PP with the auxiliaty codes in >upftools/). In any event, you will get a horribly hard PP. > > My purpose is to generate a NC-PP for Fe as good as possible regardless of how hard it is. In this case of pseudotype=2, rel=2, can I use more than one projector (not state) per angular momentum to get good results? Best, Xinjie
