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 <[email protected]>: > 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 <[email protected]> > 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) >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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)
Anastase_Surface_without_H_anisole_4.in
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