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
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.
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-quantum-espresso/
I could successfully (I guess so..) perform pw.x, pp.x and average.x calc.
