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

[Laurence Marks]

I suggest you set the lattice parameter of the host unit cell and do not do
any additional cell parameter optimizations ss this is physically wrong.
On Nov 24, 2011 1:13 AM, "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in> wrote:

> ** ** **
>
> 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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