[QE-users] Calculating Potential Energy Profile

[Dan Gil]

Hello,

I created a new input file using VIM, and it works fine now! I think the
input I was using before may have had issues with line endings.

And yes, I did need output_format. Thanks!

Dan

On Thu, Aug 30, 2018 at 1:53 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>>>
>>> _______________________________________________
>>> users mailing list
>>> users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>
>>
>>
>> --
>> 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
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> —
>> Stefano Baroni - Trieste —  http://stefano.baroni.me
>>
>>
>>
>>
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>
>
>
> --
> 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
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180830/d5764b4c/attachment.html>