Dear Ghosh,<div>My name is Rostam Golesorkhtabar. I am PhD student of Claudia Ambrousch-Draxl, during my PhD we have developed a code, ElaStic, </div><div>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</div>
<div>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.</div>
<div><br></div><div>Best wishes</div><div>Rostam</div><div><br></div><div><div class="gmail_quote">2011/10/1 Ghosh SUDDHASATTWA <span dir="ltr"><<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>></span><br>
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<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Dear Wien2k users, <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">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? <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Any suggestions would be helpful<u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">SG <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial"><u></u> <u></u></span></font></p>
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