Dear Elliot and Uli
If you use the new esm implementation like this:
&system
assume_isolated = 'esm',
esm_bc='pbc',
/
pw.x automaticlly calculates the potential and charge density averages along z
at the end of every scf convergence step and writes them on a
prefix.esm1 file. If you
Dear Elliot,
If I understand your question correctly, then plot_num=11 (electrostatic
potential) with pp.x should give you that information. If you do a 1D plot
along the surface normal and the potential does not become flat in the vacuum
region, then there is a net dipole.
Best regards,
-uli
Dear All,
How does one know or can one tell from the content of the output file of
a full geometry optimization calculation (relax) that there's a net
surface dipole density in an asymmetric system for adsorption studies.
For eg. CO adsorbed on only one side of a nickel slab.
Thank you.
Kind Rega
