[QE-users] Projwfc issue

[Pietro Delugas]

Hello

1) You can  copy the input from the beginning of the   UPF , download  
and compile ONCVPSP and generate the pseudos with the atomic 
wavefunctions included.

2) Other thing maybe easier is to download the pseudos from 
http://www.pseudo-dojo.org/, they are ONCVPSP with the atomic 
wavefunctions already included.

regards - Pietro

On 24/10/19 18:44, Anibal Bezerra wrote:
> Dear QE experts,
>
> We are trying to retrieve the PDoS froman Au/AG alloy with no success. 
> The projwfc.x routine returns:
>
> Error in routine do_projwfc (1):
>      Cannot project on zero atomic wavefunctions
>
> Searching on QE forum we found the following message:
> ----
> The projection of the calculated Kohn-Sham orbitals can only be done 
> on the wave functions read from the pseudo potential
> file(s). The message tells you that, probably, the UPF files you’re 
> using do not have a PP_PSWFC section, so the variable natomwfc
> is set to 0 by the pw.x initialisation.
>
>
> The solution is either tell the code you used to generate the 
> pseudopotential files to write the atomic
> wave functions or to download the pseudopotential files from 
> http://www.quantum-espresso.org/pseudopotentials/
> or to use pslibrary.
>
> Giovanni
> ----
>
> We believe that could be the problem, however changing the 
> pseudopotential is not a possibility. We are also working with the 
> dielectric tensor via eps.x routine. Such a program requires 
> norm-conserving pseudopotentials that we were no able to find ar 
> http://www.quantum-espresso.org/pseudopotentials/. Therefore we used 
> Optimized Norm Conserving Vanderbilt PP (ONCVPSP) from 
> http://www.quantum-simulation.org/potentials/sg15_oncv/.
>
> Is there another way in order to retrieve the PDOS information still 
> using such norm-conserving PPs?
>
> Thanks in advance!
>
>
> Dr. Anibal Thiago Bezerra
>
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