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

[ahmad gharleghi]

*Dear Professor Laurence and Ghosh SUDDHASATTWA,*
*Thanks a lot for your sugessions.*
*I will try your ideas, however, I may ask you more later.*
*Regards,*
*Ahmad*


2011/11/24 Laurence Marks <L-marks at northwestern.edu>

> 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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>>
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