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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>You have to uncomment <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>– x dstart #-c <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>-x dstart –up #-c <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>-x dstart –dn #-c <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Change the command line from run_lapw to runsp_lapw <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Cheers <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
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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>sandeep chettri<br>
<b><span style='font-weight:bold'>Sent:</span></b> Monday, June 28, 2010 2:10
PM<br>
<b><span style='font-weight:bold'>To:</span></b> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">A</st1:GivenName> <st1:middlename w:st="on">Mailing list</st1:middlename>
<st1:middlename w:st="on">for</st1:middlename> <st1:middlename w:st="on">WIEN2k</st1:middlename>
<st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st1:Sn w:st="on">Wien</st1:Sn>]
volume optimization</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'>1. please guide me for the changes i need to make
for running spin polarized vol opt for Rare eath hexaborides like compounds
RB6 in the file optimize.job <o:p></o:p></span></font></p>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'> 2 also whether or not the saved case.scf has
any effect on the vol opt results. <br>
<br>
--- On <b><span style='font-weight:bold'>Wed, 23/6/10, <st2:PersonName w:st="on"><st1:GivenName
w:st="on">Peter</st1:GivenName> <st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName>
<i><span style='font-style:italic'><pblaha@theochem.tuwien.ac.at></span></i></span></b>
wrote:<o:p></o:p></span></font></p>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'><br>
From: <st2:PersonName w:st="on"><st1:GivenName w:st="on">Peter</st1:GivenName>
<st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName>
<pblaha@theochem.tuwien.ac.at><br>
Subject: Re: [<st1:Sn w:st="on">Wien</st1:Sn>] volume optimization<br>
To: "A Mailing list for WIEN2k users"
<wien@zeus.theochem.tuwien.ac.at><br>
Date: Wednesday, 23 June, 2010, 7:10 PM<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>Do you have a spin-polarized case and did not modify
optimize.job<br>
to change from run_lapw to runsp_lapw ??<br>
<br>
sandeep chettri schrieb:<br>
> In the volume optimization how to solve the following error in the
performing run optimize.job<br>
> <br>
> /The error file is in lapw1.error,/<br>
> /The message in it is/<br>
> <br>
> 'INILPW' -can't open unit:18<br>
> 'INILPW' - filename: case_vol.vsp<br>
> 'INILPW' - status:
old
form: formated<br>
> 'LAPW1' - INILPW aborted unsucessfully.<br>
> <br>
> <br>
> <br>
> ------------------------------------------------------------------------<br>
> <br>
> _______________________________________________<br>
> <st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
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ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
-- -----------------------------------------<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Peter</st1:GivenName> <st1:Sn
w:st="on">Blaha</st1:Sn></st2:PersonName><br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 <st2:place w:st="on"><st2:City w:st="on">Vienna</st2:City>,
<st2:country-region w:st="on">Austria</st2:country-region></st2:place><br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="/mc/compose?to=pblaha@theochem.tuwien.ac.at"
ymailto="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><br>
-----------------------------------------<br>
_______________________________________________<br>
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<a href="/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at"
ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></span></font></p>
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