[QE-users] Calculating Potential Energy Profile

[Paolo Giannozzi]

Not sure what the standard says, but I have never had a problem with commas
in namelists (as long as they are "true" commas and not strange characters
as sometimes happens!)

On Thu, Aug 30, 2018 at 7:38 PM, Stefano Baroni <baroni at sissa.it> wrote:

> 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> 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
> <https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g>
> Phone +39-0432-558216, fax +39-0432-558222
>
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>
> —
> Stefano Baroni - Trieste —  http://stefano.baroni.me
>
>
>
>
>
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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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