<div dir="ltr">thank for your replay <br>i try to calculate the energy of s-o for different RMT of the ion 3d which in case LaMnO3 .the calculations(runsp_lapw and runsp_lapw -so ) converged very well for the value 1.9 but for the value 2.1 runsp_lapw converged but runsp_lapw -so give this error <br>
<br><div class="gmail_quote">2012/2/18 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span><br><blockquote class="gmail_quote" style="border-left:1px solid rgb(204,204,204);margin:0pt 0pt 0pt 0.8ex;padding-left:1ex">
<p>This may not be the issue.</p>
<p>What RMTs did you change to - please provide this information.</p>
<p>Unless you are an expert it may not be good to change them yourself, it is easy to do it wrong.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote"><div><div></div><div class="h5">On Feb 17, 2012 9:46 PM, "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 face="Arial"><span style="font-size:11pt;font-family:Arial">Do <u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11pt;font-family:Arial">Grep –e:WARN case.scf<u></u><u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11pt;font-family:Arial"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial"><span style="font-size:11pt;font-family:Arial">Try to use the –in1ef switch before you use –so switch
in your scf cycle <u></u><u></u></span></font></p>
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<p class="MsoNormal"><font face="Arial"><span style="font-size:11pt;font-family:Arial"><u></u> <u></u></span></font></p>
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<p class="MsoNormal"><b><font face="Tahoma"><span style="font-size:10pt;font-family:Tahoma;font-weight:bold">From:</span></font></b><font face="Tahoma"><span style="font-size:10pt;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>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> <u></u><u></u>A<u></u> <u></u>Mailing list<u></u>
<u></u>for<u></u> <u></u>WIEN2k<u></u>
<u></u>users<u></u><u></u><br>
<b><span style="font-weight:bold">Subject:</span></b> [<u></u>Wien<u></u>]
L2main - QTL-B Error with spin-orbit caluclation</span></font><u></u><u></u></p>
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<p class="MsoNormal"><font color="#333333" face="Arial"><span style="background:white none repeat scroll 0% 0%;font-size:10pt;font-family:Arial;color:rgb(51,51,51)">Dears
developers and users,</span></font> <u></u><u></u></p>
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<p class="MsoNormal"><font color="#333333" face="Arial"><span style="background:white none repeat scroll 0% 0%;font-size:10pt;font-family:Arial;color:rgb(51,51,51)">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 color="#333333" face="Arial"><span style="background:white none repeat scroll 0% 0%;font-size:10pt;font-family:Arial;color:rgb(51,51,51)">) 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 color="#333333" face="Arial"><span style="background:white none repeat scroll 0% 0%;font-size:10pt;font-family:Arial;color:rgb(51,51,51)">) but I have
this problem when i run runsp_lapw -so :</span></font><br>
<font color="#333333" face="Arial"><span style="background:white none repeat scroll 0% 0%;font-size:10pt;font-family:Arial;color:rgb(51,51,51)"><br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPWSO END<br>
L2main - QTL-B Error<br>
<br>
> stop error<br>
</span></font><u></u><u></u></p>
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<p class="MsoNormal"><font color="#333333" face="Arial"><span style="background:white none repeat scroll 0% 0%;font-size:10pt;font-family:Arial;color:rgb(51,51,51)">Thank
you for helps.</span></font><font color="#333333" face="Arial"><span style="font-size:10pt;font-family:Arial;color:rgb(51,51,51)"><br>
<span style="background:white none repeat scroll 0% 0%"> Sincerely,</span><br>
</span></font><font color="#888888" face="Arial"><span style="background:white none repeat scroll 0% 0%;font-size:10pt;font-family:Arial;color:rgb(136,136,136)"> sufyan
Naji</span></font> <u></u><u></u></p>
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