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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Do <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Grep –e:WARN case.scf<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'>Try to use the –in1ef switch before you use –so switch
in your scf cycle <o:p></o:p></span></font></p>
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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>sufyan<br>
<b><span style='font-weight:bold'>Sent:</span></b> Friday, February 17, 2012
11:14 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> [<st1:Sn w:st="on">Wien</st1:Sn>]
L2main - QTL-B Error with spin-orbit caluclation</span></font><o:p></o:p></p>
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12.0pt'><o:p> </o:p></span></font></p>
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<p class=MsoNormal><font size=2 color="#333333" face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:#333333;background:white'>Dears
developers and users,</span></font> <o:p></o:p></p>
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<p class=MsoNormal><font size=2 color="#333333" face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:#333333;background:white'>I did
my calculation for my case" peroveskite" with the RMT of the wien2k i
used the same steps like in the user guide :</span></font><br>
( run[sp]_lapw , save_lapw case_nrel
, initso_lapw and then run[sp]_lapw -so <font size=2 color="#333333"
face=Arial><span style='font-size:10.0pt;font-family:Arial;color:#333333;
background:white'>) and it work very well.<br>
when i want calculate for another RMT of (3d atom) , the calculation has done
very well up to (</span></font>( run[sp]_lapw , save_lapw case_nrel ,
initso_lapw <font size=2 color="#333333" face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:#333333;background:white'>) but I have
this problem when i run runsp_lapw -so :</span></font><br>
<font size=2 color="#333333" face=Arial><span style='font-size:10.0pt;
font-family:Arial;color:#333333;background:white'><br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPWSO END<br>
L2main - QTL-B Error<br>
<br>
> stop error<br>
</span></font><o:p></o:p></p>
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<p class=MsoNormal><font size=2 color="#333333" face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:#333333;background:white'>Thank
you for helps.</span></font><font size=2 color="#333333" face=Arial><span
style='font-size:10.0pt;font-family:Arial;color:#333333'><br>
<span style='background:white'> Sincerely,</span><br>
</span></font><font size=2 color="#888888" face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:#888888;background:white'> sufyan
Naji</span></font> <o:p></o:p></p>
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