[Wien] using wien2k for structures contain defects, voids, ...

[Ghosh SUDDHASATTWA]

Use supercells using 

x supercell 

 

Create defects, interstitials by replacing atoms by vacancies, other
atoms,..

Then initialize 

Do volume, c/a, b/a optimization 

Use the optimized lattice parameters to do min_lapw 

 

SG 

 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of ahmad
gharleghi
Sent: Thursday, November 24, 2011 11:36 AM
To: Wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] using wien2k for structures contain defects, voids, ...

 

Dear all wien2K Users,

I hope you are all happy.

My question backs to possibility of running Wien2k for structures contain
defects, voids or interstitial ions. 

Is it possible to make calculation for such structures?

As I do remember, at least in the old version of wien2k, it was not
possible!

Noteworthy, I have tried to find the answer among FAQ; but it was
unsuccessful.

I do appreciate for any detailed information.

Ahmad Gharleghi

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