dear all
How can access to the entropy with vasp. I like to evaluat the formation entropy of vacancy
iwith vasp. this is important to me in oreder to evaluat the self diffusion equation. As :
D(t)= const*exp(S/k)*exp(-Q/KT), where Q is the activation energy of the vacancy and S theformation entropy related to the creation of vacancy.
I still wait your help.
Thanks for your time and help
formation entropy with vasp?
Moderators: Global Moderator, Moderator
-
ouarda
formation entropy with vasp?
Last edited by ouarda on Thu Jun 22, 2006 2:43 pm, edited 1 time in total.
-
tjf
- Full Member
- Posts: 107
- Joined: Wed Aug 10, 2005 1:30 pm
- Location: Leiden, Netherlands
formation entropy with vasp?
Correct me if I'm wrong, but I'm thinking that the entropy you want is not a property of the electronic structure. Thus Vasp won't calculate it.
Last edited by tjf on Fri Jun 23, 2006 12:26 pm, edited 1 time in total.
-
graeme
- Jr. Member
- Posts: 54
- Joined: Sat Jul 02, 2005 6:11 am
- Location: Austin, TX
- Contact:
formation entropy with vasp?
You can estimate the entropy from the normal modes of the system. Use a statistical mechanics text to find the entropy of a harmonic oscillator.
Last edited by graeme on Fri Jun 23, 2006 3:55 pm, edited 1 time in total.