Dear Ghosh,<br><br> I changed the value 0.3 to 0.8 and give a command as 'runsp_lapw -so -ec 0.000001 –in1ef '. But it showing below same error.<br><br><br>hup: Command not found.<br>ERROR: option –in1ef does not exist!<br>
LAPW0 END<br> LAPW1 END<br> LAPW1 END<br>LAPWSO END<br>L2main - QTL-B Error<br><br><br><div class="gmail_quote">On Tue, May 28, 2013 at 5:57 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">
<div link="blue" vlink="purple" lang="EN-US">
<div>
<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 <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"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></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"">
<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 5:46 PM</span></p><div><div class="h5"><br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Problem in SO calculation<u></u><u></u></div></div><p></p>
</div><div><div class="h5">
<p class="MsoNormal"><u></u> <u></u></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>
<u></u><u></u></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:<u></u><u></u></p>
<div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Please attach your case.in1(c) and case.inso files </span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Suddhasattwa </span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><u></u><u></u></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""> <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><u></u><u></u></p>
</div>
<div>
<div>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal" style="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.<u></u><u></u></p>
<div>
<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>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><u></u> <u></u></p>
<p class="MsoNormal">
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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<br></blockquote></div><br><br clear="all"><br>-- <br><i>P.V.SREENIVASA REDDY</i><br><i>Research Scholar </i><br><div><i>Indian Institute of Technology</i></div><div><i>Hyderabad</i></div>