[QE-developers] Issue with fhi2upf.x

[Paolo Giannozzi]

On Thu, Feb 18, 2021 at 12:52 PM Weinhardt, Lothar (IPS) <
Lothar.Weinhardt at kit.edu> wrote:


> Unfortunately, the resulting .upf file ony contains the following text:
> <?xml version="1.0" encoding="UTF-8"?>
> Do you have any idea what is going wrong?
>

I remember that at some stage the fhi2upf converter wasn't working any
longer, but don't remember what was wrong. I think I fixed it when the
reorganization of pseudopotential-related code was started. I am quite
confident that the new code performing the conversion: upflib/upfconv.x,
works in later QE versions.

Note that many FHI pseudopotentials are available  in UPF format here:
http://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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