[QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials

[Paolo Giannozzi]

Can't reproduce your problem (nvfortran v.22.7).

> end of file reached, tag PP_HEADER not found

PP_HEADER is the first tag that is actually read. It looks like there 
are spurious characters in the file, like CRLF.

Paolo

> 
>   end of file reached, tag not found
> 
>   end of file reached, tag PP_MESH not found
> 
>   end of file reached, closing tag not found
> 
> …
> 
> 01
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> Error in routine set_dft_from_name (2):
> 
> conflicting values for iexch
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> 
> The Pseudopotentials are obtained from 
> http://www.quantum-simulation.org/potentials/sg15_oncv/ 
> <http://www.quantum-simulation.org/potentials/sg15_oncv/>
> 
> 
> I see it for both scalar relativistic and fully relativistic pseudo 
> potentials. The specific pseudpotentials for which it failed are
> 
> Br_ONCV_PBE-1.2.upf
> 
> Br_ONCV_PBE_FR-1.0.upf
> 
> 
> Could you please let me know if you have any idea why? I will be happy 
> to share the build info if you need it.
> 
> 
> Thanks,
> 
> Soham Ghosh
> 
> HPC performance engineer,
> 
> NERSC at LBL
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
AVAILABLE POSITION: 
https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022