Page 1 of 1
Chemical Potential
Posted: Fri Jan 14, 2011 11:16 am
by hat343
Hi,
Is it possible to calculate the chemical potential (mu) of a certain element using VASP?
Cheers!
hat
Chemical Potential
Posted: Fri Jan 14, 2011 1:15 pm
by alex
Yes and No. That would depend on different things:
- gasphase vs solid
- do you expect a "\mu" in the output
Cheers,
alex
Chemical Potential
Posted: Mon May 02, 2011 2:10 pm
by pab07
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>
Chemical Potential
Posted: Mon May 02, 2011 7:17 pm
by alex
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
Chemical Potential
Posted: Mon May 02, 2011 9:42 pm
by pab07
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.
Chemical Potential
Posted: Tue May 03, 2011 5:54 am
by hat343
Dear Patrick,
Can you please share your solution to the problem?!
Cheers,
hat343