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<p class=MsoNormal><span style='font-size:11.0pt'>The default value 0.30 has to
be changed. Use the –in1ef switch in runsp_lapw <o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt'><o:p> </o:p></span></p>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in'>
<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"'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>Peram
sreenivasa reddy<br>
<b>Sent:</b> Tuesday, May 28, 2013 5:46 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Problem in SO calculation<o:p></o:p></span></p>
</div>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal style='margin-bottom:12.0pt'>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>
<o:p></o:p></p>
<div>
<p class=MsoNormal>On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA <<a
href="mailto:ssghosh@igcar.gov.in" target="_blank">ssghosh@igcar.gov.in</a>>
wrote:<o:p></o:p></p>
<div>
<div>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style='font-size:11.0pt'>Please attach your case.in1(c) and case.inso files </span><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style='font-size:11.0pt'> </span><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style='font-size:11.0pt'>Suddhasattwa </span><o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style='font-size:11.0pt'> </span><o:p></o:p></p>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in'>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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</span><o:p></o:p></p>
</div>
<div>
<div>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> <o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;margin-bottom:12.0pt'>Dear
Ghosh and Stefaan,<br>
<br>
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. <br>
<br>
Dear Ghosh sir, I tried your commands. Still same error is coming.<o:p></o:p></p>
<div>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>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:<o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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<o:p></o:p></p>
<div>
<p class=MsoNormal style='mso-margin-top-alt:auto;margin-bottom:12.0pt'><o:p> </o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>
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<o:p></o:p></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> <o:p></o:p></p>
</div>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>_______________________________________________<br>
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target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a
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target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>_______________________________________________<br>
Wien mailing list<br>
<a href="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>
SEARCH the MAILING-LIST at: <a
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html"
target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><o:p></o:p></p>
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<o:p></o:p></p>
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