[Wien] Elastic constants for Orthorhombic Case (128 atomSupercell)

[Rostam Golesorkhtabar]

Dear Ghosh SUDDHASATTWA
Please send the structure file to this e-mail address:
*rostam.golesorkhtabar at mcl.at*
Best wishes
Rostam

2011/10/2 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>

> ** ** ** **
>
> Dear **Rostam**, ****
>
> Thanks for the help. ****
>
> Shall I send you the structure file in your private email? ****
>
> Thanks for the support ****
>
> ** **
>
> SG ****
>
> ** **
>
> ** **
>
> ** **
>  ------------------------------
>
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *****Rostam** **
> Golesorkhtabar****
> *Sent:* Saturday, October 01, 2011 10:31 PM
> *To:* ****A** **Mailing list** **for** **WIEN2k** **users****
> *Subject:* Re: [**Wien**] Elastic constants for Orthorhombic Case (128
> atomSupercell)****
>
> ** **
>
> Dear **Ghosh**,****
>
> My name is ****Rostam** **Golesorkhtabar****. I am PhD student of ****
> Claudia** **Ambrousch-Draxl****, during my PhD we have developed a code,
> ElaStic, ****
>
> which is able calculate the elastic constants (ECs) for every space-group
> number with exciting, WIEN2k, and Quantum espresso codes with energy and
> stress method. As far as I know, stress calculation is not implemented yet
> in WIEN2k code. But, we can still calculate ECs with energy method by
> WIEN2k. At the moment, we are testing the ElaStic code to be sure everything
> is working correctly. I mean****
>
> we need some months to release the ElaStic code. Nevertheless, if you give
> me your structure I will help you to generate distorted structure and then
> you calculate the energy of distorted structures and at the end, I will help
> you again to analyse the energies for ECs calculations.****
>
> ** **
>
> Best wishes****
>
> Rostam****
>
> ** **
>
> 2011/10/1 ****Ghosh** **SUDDHASATTWA**** <ssghosh at igcar.gov.in>****
>
> Dear Wien2k users, ****
>
> I created a 128 atom supercell in wien2k subsequent to which the symmetry
> reduced to Space Group 51. I would like to calculate the elastic constants
> of this structure. Can anybody suggest the methodology in Wien2k? ****
>
>  ****
>
> Any suggestions would be helpful****
>
>  ****
>
> SG ****
>
>  ****
>
>  ****
>
>
> _______________________________________________
> **Wien** mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien****
>
> ** **
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111003/a7a20acb/attachment.htm>