Dear Ghosh,<br><br>These are my case.in1 and case.inso files<br><br>case.in1:<br><br>WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF)<br> 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
0 0.30 0.000 CONT 1<br> 0 -3.72 0.001 STOP 1<br> 1 -2.07 0.002 CONT 1<br> 1 0.30 0.000 CONT 1<br> 2 0.30 0.005 CONT 1<br> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
0 0.30 0.000 CONT 1<br> 0 -4.35 0.001 STOP 1<br> 1 -2.58 0.002 CONT 1<br> 1 0.30 0.000 CONT 1<br> 2 0.30 0.005 CONT 1<br> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
1 0.30 0.000 CONT 1<br> 1 -4.80 0.001 STOP 1<br> 0 0.30 0.000 CONT 1<br>K-VECTORS FROM UNIT:4 -9.0 5.0 95 emin/emax/nband<br><br>case.inso:<br><br>WFFIL<br>4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br> 0 0 1 h,k,l (direction of magnetization)<br> 3 number of atoms with RLO<br>1 -2.07 0.002 CONT atom-number, E-param for RLO<br>
2 -2.58 0.002 CONT atom-number, E-param for RLO<br>3 -4.80 0.001 STOP atom-number, E-param for RLO<br>0 0 number of atoms without SO, atomnumbers<br><br><br><br><br><br><div class="gmail_quote">
On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA <span dir="ltr"><<a href="mailto:ssghosh@igcar.gov.in" target="_blank">ssghosh@igcar.gov.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><span style="font-size:11.0pt">Please attach your case.in1(c)
and case.inso files <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Suddhasattwa <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">
<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>On Behalf Of </b>Peram sreenivasa reddy<br>
<b>Sent:</b> Tuesday, May 28, 2013 5:33 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Problem in SO calculation<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal" style="margin-bottom:12.0pt">Dear <span>Ghosh and
Stefaan,</span><br>
<br>
<span>Thank you very much for your replay. I completed SO for non
magnetic case. Now i want to run SO in magnetic case. This error came while
running in Magnetic case. </span><br>
<br>
<span>Dear Ghosh sir, I tried your commands. Still same error is
coming.</span><br>
<br>
<u></u><u></u></p>
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<p class="MsoNormal">On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier <<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>>
wrote:<u></u><u></u></p>
<p class="MsoNormal"><br>
See the FAQ: <a href="http://www.wien2k.at/reg_user/faq/qtlb.html" target="_blank">http://www.wien2k.at/reg_user/faq/qtlb.html</a><br>
<br>
Stefaan<u></u><u></u></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><br>
<br>
<u></u><u></u></p>
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I got error like below while running SO calculation.<br>
Can i know how to rectify it.<br>
<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPWSO END<br>
L2main - QTL-B Error<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
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