[Pw_forum] A question about generating NC-pseudopotential for Fe

[Xinjie Wang]

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