[Wien] Elastic constants for Orthorhombic Case (128 atom Supercell)

[Rostam Golesorkhtabar]

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 ****
>
> ** **
>
> ** **
>
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