Chemical Potential

Message

hat343 · #1 Post by **hat343** » Fri Jan 14, 2011 11:16 am

Hi,

Is it possible to calculate the chemical potential (mu) of a certain element using VASP?

Cheers!
hat

alex · #2 Post by **alex** » Fri Jan 14, 2011 1:15 pm

Yes and No. That would depend on different things:
- gasphase vs solid
- do you expect a "\mu" in the output

Cheers,

alex

pab07 · #3 Post by **pab07** » Mon May 02, 2011 2:10 pm

Hello, i would like to resuscitate this thread.
I am looking for a way to calculate the chemical potential of the atoms surrounding a point defect. Is that possible? How would i go about doing this?

Thank you in advance,
Patrick.
<span class='smallblacktext'>[ Edited Mon May 02 2011, 04:29PM ]</span>

alex · #4 Post by **alex** » Mon May 02, 2011 7:17 pm

Hello Patrick,

try to simplify your question. What exactly is it your are interested in your nearby defect atoms? E.g. the binding energy of the n+2nd to become removed atom?

Cheers,

Alex

pab07 · #5 Post by **pab07** » Mon May 02, 2011 9:42 pm

Hi,

Yes i do realize now that my question was indeed quite vague, however i did manage to find a solution to my problem just a few minutes ago, so please do not worry about it any further.

Apologies for wasting your time.

Best, Patrick.

hat343 · #6 Post by **hat343** » Tue May 03, 2011 5:54 am

Dear Patrick,

Can you please share your solution to the problem?!

Cheers,
hat343