NELECT

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kca002 · #1 Post by **kca002** » Sun Mar 25, 2007 3:57 pm

Hi

I have a question about charged systems. I have a surface with about 30A vacuum and I have a metal atom which is about 15A away from the surface. If I manually manipulate NELECT by adding or removing one electron from the system (surface+atom not adsorbed on surface), then is the surface or the atom charged? Or is is not possible to say which is charged due to its dependence on the system in consideration.

I read the forum about charged systems and the manual about the monopole, dipole corrections and the last part of the manual about O species surfaces, but still have this question in my mind.

Suggestions will be appreciated!

Thanks

#2 Post by **admin** » Tue Mar 27, 2007 12:29 pm

In a code which is not based on locelized orbitals this cannot be said because the electron can be added/removed to/from the entire system only.
You can get an idea which part of the system is ionized if you eg. plot a charge density difference of the converged ionic cell and the neutral cell with the same atomic configuration (geometry), but this will give qualitative results only.
Please be aware about the general probelm of calculating charged slabs (discussed in the forum)