[QE-users] [SUSPECT ATTACHMENT REMOVED] RE: Hydrogen pseudopotential file error:

[Paolo Giannozzi]

Some recent PP files are not backward-compatible. I think it is sufficient
to remove the PP_GIPAW_CORE_ORBITALS section.

Paolo

On Sun, Jun 23, 2019 at 5:15 PM Rajesh Raju <R.Raju at bham.ac.uk> wrote:

> Hi,
>
> I have attached all the files for reference. We use a python program for
> generating nanoclusters and the line for running the QE is included there
> (aprun -n 24  pw.x -in input.in > output.out). The RunQELig.py will
> generate input.in.
>
> The pseudopotential files are attached below. I haven't faced any issues
> with PAW-PBE pseudopotentails for Cu, Ru, C and O. The error is only for
> the H.pbe-kjpaw_ps1.1.0.0.UPF. (I attached it as txt file in the mail).
>
> Please let me know if you need any more details.
>
> Version that I use: Program PWSCF v.5.4.0
>
> Thanks
> Rajesh
> ________________________________________
> From: users [users-bounces at lists.quantum-espresso.org] on behalf of
> paulatz at gmail.com [paulatz at gmail.com]
> Sent: 23 June 2019 14:31
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Hydrogen pseudopotential file error:
>
> > I have attached the error file also which starts with the following
> > lines: Can you please help me to fix this error
> >
> Hello,
> in order to help you we need:
> 1. input file
> 2. the pseudopotential files in question
> 3. the version of the code you are using, and how you compile and run it
>
> regards
>
> --
> Lorenzo Paulatto - Paris
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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