Wannier functions

Message

edurgun · #1 Post by **edurgun** » Sat Apr 02, 2011 11:11 pm

Dear VASPers,

I am trying to obtain maximally localized wannier functions (MLWF) using vasp5.2.2. I installed gamma only version and used MLWF related settings in INCAR as:

ISTART =1 (I am using preconverged wavefunction)
LWANNIER=.TRUE.
IALGO = 2

and obtained some MLWF related data in OUTCAR.

My questions are:
i)is there any input/output documentation for MLWF in vasp?
ii) and for the moment results are only for occupied bands. is there way to obtain MLWF for unoccupied (conduction) states as well?

Many thanks in advance,
ED

#2 Post by **admin** » Mon Apr 04, 2011 9:16 am

Wannier functions are still in a (late) test stadium and therefore not officially supported in vasp.5.2 yet. Therefore, there is no documentation up to now.
I will come back to this forum posting as soon as a vasp version including the Wannier functions is officially released.

autieri · #3 Post by **autieri** » Fri May 13, 2011 12:44 pm

Dear VASP users,

Can you tell me if is possible to obtain hopping parameters from MLWF in VASP? or if will be an interface with Wannier90? When?

thanks
Best
Carmine

panda · #4 Post by **panda** » Sat May 21, 2011 1:36 am

great news, I can't wait to have this feature available!

yyrwater · #5 Post by **yyrwater** » Fri May 27, 2011 7:49 am

I have the same question " Can you tell me if is possible to obtain hopping parameters from MLWF in VASP? or if will be an interface with Wannier90? When? "

It will be great appreciate if it can be replied.