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

[Ghosh SUDDHASATTWA]

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

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111002/fa6a651f/attachment.htm>