[QE-users] Calculating Potential Energy Profile

[Paolo Giannozzi]

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> 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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