Hi all,
We have a surface with some foreign atoms adsorbed on it. Experimentalists claim that the adsorbed atoms leave the surface by charging the system but they are not sure about the mechanism.
We want to see the effects of charging by using DFT.
For this purpose, i have increased the number of electrons by setting NELECT tag. Suppose that my system has 38 electron as seen in OUTCAR (NELECT=38) and i manually entered NELECT=39. By setting this and relaxing the structure, some atoms move and change their adsorption sites.
Are thise effect the right consequence of charging ??
Am I doing right things ??
Any comments ?
Thank you all.
Mehmet Topsakal.
NELECT and charging
Moderators: Global Moderator, Moderator
-
metosa
- Newbie
- Posts: 46
- Joined: Sun Jul 22, 2007 2:32 pm
- License Nr.: 5-254
- Location: Bilkent University, Ankara, TURKEY
- Contact:
NELECT and charging
Last edited by metosa on Thu Mar 25, 2010 8:34 am, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: NELECT and charging
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP