[Wien] nano simulation

[Layton Baker]

I am no expert on the matter but I'll give you my input.

To answer your question: Sure... Wein2k can simulate "nanostructures".  
Depending upon the type of nanostructure you wish to simulate Wien2k (as 
well as many other DFT codes) may or may not be able to used.

Simulating quantum dot structures, even small ones, is probably not 
feasible as the required unit cell could easily consist of 100's of 
atoms.  Simulating "sandwich"/layered structures can be as long as the 
layers are thin so that your unit cell does not exceed 100 atoms or so.  
With a 100 atom unit cell, you are looking at some serious computer time 
for each run.

I am doing some simulations of xenon on large copper slabs with between 
30-60 atoms in the unit cell; they take over 100 hours/run to completely 
relax the structure on a single cluster node with Dual Xeons @ 3GHz. 
VASP required about the same amount of time, maybe 12-20 hours faster.

Without going into detail...Wien is "built" for high accuracy, but not 
necessarily to handle large systems (100-s of atoms) or computational 
speed.  You might consider looking at a different DFT method...

You could check out FPLO maybe? You could also scout out ABINIT, DACAPO, 
or PWscf which are open-source codes.

Hope that helps.  Also, the reason why no one else responded to your 
question is because you asked a very broad, open ended question and  
failed to give any details about the studies which you hope to perform.

I answered because I was bored.

cheers!

Layton

Amin Babazadeh wrote:
> Dear users
> would you please tell me if we can simulate nano structure with using 
> wien2k?
> thanks a lot
> -- 
> AMIN
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