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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Use supercells using <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>x supercell <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></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,……<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Then initialize <o:p></o:p></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 <o:p></o:p></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 <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>SG <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></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'>
wien-bounces@zeus.theochem.tuwien.ac.at [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b><span style='font-weight:bold'>On Behalf Of </span></b><st1:GivenName w:st="on">ahmad</st1:GivenName>
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>
Wien@zeus.theochem.tuwien.ac.at<br>
<b><span style='font-weight:bold'>Subject:</span></b> [<st1:Sn w:st="on">Wien</st1:Sn>]
using wien2k for structures contain defects, voids, ...</span></font><o:p></o:p></p>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><st2:PersonName
w:st="on"><st1:GivenName w:st="on"><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></st1:GivenName><b><font
color="#660000"><span style='color:#660000;font-weight:bold'> <st1:Sn w:st="on">Gharleghi</st1:Sn></span></font></b></st2:PersonName><o:p></o:p></p>
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