[QE-users] Calculating Potential Energy Profile

[Stefano Baroni]

Besides, it seems to me that the trailing commas at the end of the namelist should not be there. Have you tried to remove them? It may well be that some compilers are tolerant with these details, but I think that  namelists should not be terminated with a trailing comma … Just my worthless 5 cents … SB

> On 30 Aug 2018, at 19:17, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> 
> I think you have to specify "output_format" (but this is not the reason for your error)
> 
> On Wed, Aug 29, 2018 at 7:49 PM, Dan Gil <dan.gil9973 at gmail.com <mailto:dan.gil9973 at gmail.com>> wrote:
> Hi,
> 
> I would like to calculate the potential energy profile along the z-axis of a system.
> 
> I am using pp.x, but I am running into an error: "namelist plot not found or invalid, exiting"
> 
> I realize this is a fairly common error but I wasn't yet able to find the reason for this problem...
> 
> Here is my input: 
> - - - - -
>  &inputpp
>                       prefix = 'pwscf' ,
>                       outdir = 'bulkQuartz/' ,
>                      filplot = 'tmpFP' ,
>                     plot_num = 1,
>  /
>  &plot
>                        nfile = 1 ,
>                    weight(1) = 1.0,
>                        iflag = 1,
>                      fileout = 'tmpFileout',
>                        e1(1) = 0,
>                        e1(2) = 0,
>                        e1(3) = 1,
>                        x0(1) = 0,
>                        x0(2) = 0,
>                        x0(3) = 0,
>                           nx = 2,
>  /
> 
> - - - - -
> 
> Best Regards,
> 
> Dan Gil
> PhD Candidate
> Department of Chemical and Biomolecular Engineering
> Case Western Reserve University
> 
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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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— 
Stefano Baroni - Trieste —  http://stefano.baroni.me <http://stefano.baroni.me/> 




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