<p>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.</p>
<div class="gmail_quote">On Nov 24, 2011 1:13 AM, "Ghosh SUDDHASATTWA" <<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Use supercells using <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">x supercell <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">Create defects, interstitials by replacing atoms by vacancies,
other atoms,……<u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Then initialize <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Do volume, c/a, b/a optimization <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:11.0pt;font-family:Arial">Use the optimized lattice parameters to do min_lapw <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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<p class="MsoNormal"><b><font size="2" face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma;font-weight:bold">From:</span></font></b><font size="2" face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma">
<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a> [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>]
<b><span style="font-weight:bold">On Behalf Of </span></b><u></u>ahmad<u></u>
gharleghi<br>
<b><span style="font-weight:bold">Sent:</span></b> Thursday, November 24, 2011
11:36 AM<br>
<b><span style="font-weight:bold">To:</span></b>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<b><span style="font-weight:bold">Subject:</span></b> [<u></u>Wien<u></u>]
using wien2k for structures contain defects, voids, ...</span></font><u></u><u></u></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt"><u></u> <u></u></span></font></p>
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<p class="MsoNormal"><b><font size="3" color="#660000" face="Times New Roman"><span style="font-size:12.0pt;color:#660000;font-weight:bold">Dear all wien2K Users,</span></font></b><u></u><u></u></p>
<p class="MsoNormal"><b><font size="3" color="#660000" face="Times New Roman"><span style="font-size:12.0pt;color:#660000;font-weight:bold">I hope you are all happy.</span></font></b><u></u><u></u></p>
<p class="MsoNormal"><b><font size="3" color="#660000" face="Times New Roman"><span style="font-size:12.0pt;color:#660000;font-weight:bold">My question backs to possibility of running
Wien2k for structures contain defects, voids or interstitial ions. </span></font></b><u></u><u></u></p>
<p class="MsoNormal"><b><font size="3" color="#660000" face="Times New Roman"><span style="font-size:12.0pt;color:#660000;font-weight:bold">Is it possible to make calculation for such
structures?</span></font></b><u></u><u></u></p>
<p class="MsoNormal"><b><font size="3" color="#660000" face="Times New Roman"><span style="font-size:12.0pt;color:#660000;font-weight:bold">As I do remember, at least in the old version
of wien2k, it was not possible!</span></font></b><u></u><u></u></p>
<p class="MsoNormal"><b><font size="3" color="#660000" face="Times New Roman"><span style="font-size:12.0pt;color:#660000;font-weight:bold">Noteworthy, I have tried to find the answer
among FAQ; but it was unsuccessful.</span></font></b><u></u><u></u></p>
<p class="MsoNormal"><b><font size="3" color="#660000" face="Times New Roman"><span style="font-size:12.0pt;color:#660000;font-weight:bold">I do appreciate for any detailed information.</span></font></b><u></u><u></u></p>
<p class="MsoNormal"><u></u><u></u><b><font size="3" color="#660000" face="Times New Roman"><span style="font-size:12.0pt;color:#660000;font-weight:bold">Ahmad</span></font></b><u></u><b><font color="#660000"><span style="color:#660000;font-weight:bold"> <u></u>Gharleghi<u></u></span></font></b><u></u><u></u><u></u></p>
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