<div dir="ltr"><div><br><strong><font color="#009900" face="comic sans ms,sans-serif">Dear Professor Laurence and Ghosh SUDDHASATTWA,</font></strong></div><div><strong><font color="#009900" face="comic sans ms,sans-serif">Thanks a lot for your sugessions.</font></strong></div>
<div><strong><font color="#009900" face="comic sans ms,sans-serif">I will try your ideas, however, I may ask you more later.</font></strong></div><div><strong><font color="#009900" face="comic sans ms,sans-serif">Regards,</font></strong></div>
<div><strong><font color="#009900" face="comic sans ms,sans-serif">Ahmad</font></strong></div><div><br> </div><div class="gmail_quote">2011/11/24 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span><br>
<blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote"><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"><div><div></div><div class="h5">On Nov 24, 2011 1:13 AM, "Ghosh SUDDHASATTWA" <<a href="mailto:ssghosh@igcar.gov.in" target="_blank">ssghosh@igcar.gov.in</a>> wrote:<br type="attribution">
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<p class="MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;">Use supercells using <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;">x supercell <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;">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-family: Arial; font-size: 11pt;">Then initialize <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;">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-family: Arial; font-size: 11pt;">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-family: Arial; font-size: 11pt;"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;">SG <u></u><u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;"><u></u> <u></u></span></font></p>
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<p class="MsoNormal"><b><font size="2" face="Tahoma"><span style="font-family: Tahoma; font-size: 10pt; font-weight: bold;">From:</span></font></b><font size="2" face="Tahoma"><span style="font-family: Tahoma; font-size: 10pt;">
<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: 12pt;"><u></u> <u></u></span></font></p>
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<p class="MsoNormal"><b><font color="#660000" size="3" face="Times New Roman"><span style="color: rgb(102, 0, 0); font-size: 12pt; font-weight: bold;">Dear all wien2K Users,</span></font></b><u></u><u></u></p>
<p class="MsoNormal"><b><font color="#660000" size="3" face="Times New Roman"><span style="color: rgb(102, 0, 0); font-size: 12pt; font-weight: bold;">I hope you are all happy.</span></font></b><u></u><u></u></p>
<p class="MsoNormal"><b><font color="#660000" size="3" face="Times New Roman"><span style="color: rgb(102, 0, 0); font-size: 12pt; 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 color="#660000" size="3" face="Times New Roman"><span style="color: rgb(102, 0, 0); font-size: 12pt; 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 color="#660000" size="3" face="Times New Roman"><span style="color: rgb(102, 0, 0); font-size: 12pt; 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 color="#660000" size="3" face="Times New Roman"><span style="color: rgb(102, 0, 0); font-size: 12pt; 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 color="#660000" size="3" face="Times New Roman"><span style="color: rgb(102, 0, 0); font-size: 12pt; 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 color="#660000" size="3" face="Times New Roman"><span style="color: rgb(102, 0, 0); font-size: 12pt; font-weight: bold;">Ahmad</span></font></b><u></u><b><font color="#660000"><span style="color: rgb(102, 0, 0); font-weight: bold;"> <u></u>Gharleghi<u></u></span></font></b><u></u><u></u><u></u></p>
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