Greetings,
Im currently using vdW-dF in vasp.
I know that PBE, revPBE and optPBE use the same enhancement factor but with different numerical parameters.
Is there a way that I could modify those parameters ?
Thanks
vdW-dF Change parameters?
Moderators: Global Moderator, Moderator
-
novoselov
- Newbie
- Posts: 1
- Joined: Thu Nov 21, 2013 4:27 am
vdW-dF Change parameters?
Last edited by novoselov on Sat Mar 08, 2014 10:57 pm, edited 1 time in total.
-
kelum
- Newbie
- Posts: 42
- Joined: Wed Jul 27, 2011 12:22 pm
- Location: Vienna
vdW-dF Change parameters?
Hi,
you need to go into xclib_grad.F, subroutine EXCHPBE and change the
parameters manually there (um and uk).
optPBE has a slightly different enhancement factor, it is a mixture of PBE
and RPBE factors with the same values of mu and kappa and a mixing factor.
(It's explained in the optPBE paper.)
j
you need to go into xclib_grad.F, subroutine EXCHPBE and change the
parameters manually there (um and uk).
optPBE has a slightly different enhancement factor, it is a mixture of PBE
and RPBE factors with the same values of mu and kappa and a mixing factor.
(It's explained in the optPBE paper.)
j
Last edited by kelum on Tue Mar 11, 2014 1:56 pm, edited 1 time in total.