[Pw_forum] About fhi2UPF.x

[Paolo Giannozzi]

shudong wang wrote:

> I want to use fhi2upf.x to convert 27-Co.LDA.fhi to upf format, but I 
> have some questions:
> 1.What the wavefunction1-4 should I write? 

you should ask this to whoever generated that pseudopotential.
The FHI format does not contain all the info needed to be used
with other codes.

You should in any case know how many valence electrons there
are. Occupancies are used only for starting the calculation
and are not critical. The correct angular momentum is important.
I think it is s,p,d,f, in this order, but no warranty.

> If my converted pp is not precise, how can I solve this? Which 
> parameters should I change to enhance the precision??

this is a big question that doesn't have a quick answer.
Please have a look at the atomic_doc/pseudo-gen.pdf file

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy