[QE-users] Dipole correction- plot

[Paolo Costa]

Hi Manjusha,

thanks for your reply. Actually it worked out.
I have another doubt. If you can help me I would be glad.
In attachment you can find a slab of TiO2 (101) with iodo-anisole molecule
on it. I want to calculate the adsorption energy. For that reason I am
learning how to correct the dipole since without such correction I got
nonsense values of adsorption energy.
I want to apply the dipole correction along z coordinate (edir = 3). Is it
correct in my case?

Moreover, I have already optimize the slab+anisole without dipole
correction. The next thing is to run .scf calc with dipole correction, is
it correct? Or I can already optimize (relax) the slab with dipole
correction?

Thanks a lot.

Paolo

2018-07-24 4:20 GMT-04:00 Manjusha Chugh <chughmanjusha at gmail.com>:

> Hello Paolo
>
> The second column in the .dat file corresponds to the average potential
> along xy-plane. You can plot the first and second column of the .dat file
> as x and y coordinates in gnuplot or in xmgrace, and you will get a graph
> similar to as shown in the link.
> Hope this helps.
> Regards
>
> Dr. Manjusha Chugh
> Postdoctoral Researcher
> Dynamics of Condensed Matter
> Department of Chemistry
> University of Paderborn,
> Paderborn, Germany
>
>
> On Mon, Jul 23, 2018 at 7:16 PM, Paolo Costa <paolo.costa85 at gmail.com>
> wrote:
>
>>
>> Dear all,
>>
>> I am a beginner user of QuantumEspresso.
>> I am trying to repeat the calculation of dipole correction found in the
>> following link:
>> https://christoph-wolf.at/2018/05/02/dipole-correction-in-qu
>> antum-espresso/
>>
>> I could successfully (I guess so..) perform pw.x, pp.x and average.x
>> calc. However, I do know how to plot the results to obtain similar graph of
>> the above link.
>> From average.x I got .dat file with three columns. Do I have to plot it
>> as first as x coordinate and the two columns as y coordinate?
>> Please, can somebody explain me how to do it?
>>
>> --
>> Paolo Costa, Ph.D.
>> Postdoctoral Researcher
>> Department of Chemistry and Biomolecular Sciences
>> University of Ottawa
>> 10 Marie Curie, Ottawa, ON K1N 6N5, Canada
>> Room number: DRO 326 (D'Iorio Hall)
>>
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>
>
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-- 
Paolo Costa, Ph.D.
Postdoctoral Researcher
Department of Chemistry and Biomolecular Sciences
University of Ottawa
10 Marie Curie, Ottawa, ON K1N 6N5, Canada
Room number: DRO 326 (D'Iorio Hall)
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