case.struct?<br><br><div class="gmail_quote">On Tue, May 28, 2013 at 7:57 AM, Peram sreenivasa reddy <span dir="ltr"><<a href="mailto:peramsreenivas@gmail.com" target="_blank">peramsreenivas@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
Dear <span name="Laurence Marks">Laurence,<br>
I already copy pasted my case.inso file. Here i am again giving my case.inso file.<br>
<br>
</span><div class="im"><br>
<span name="Laurence Marks">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</span>
</div><div>
<div><img></div>
</div>
<span name="Laurence Marks"><br>
<br>
</span><br>
<div class="gmail_quote"><div><div class="h5">On Tue, May 28, 2013 at 6:20 PM, Laurence Marks <span dir="ltr">
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Noooooooooooooooo!<br>
<br>
Please do not change 0.3 to 0.8, and in fact do not change the 0.3 at<br>
all and do not use -in1ef. I suggest leaving the linearization<br>
energies alone unless you are really experienced.<br>
<br>
Your problem is almost certainly in the format of your case.inso or<br>
similar. You should probably attached your struct file and someone<br>
else can help you.<br>
<br>
N.B., -ec 0.000001 is not really useful in most cases, I suggest just<br>
using -ec 0.0001 -cc 0.0001.<br>
<div><br>
On Tue, May 28, 2013 at 7:44 AM, Peram sreenivasa reddy<br>
<<a href="mailto:peramsreenivas@gmail.com" target="_blank">peramsreenivas@gmail.com</a>> wrote:<br>
> Dear Ghosh,<br>
><br>
> I changed the value 0.3 to 0.8 and give a command as<br>
> '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>
><br>
</div>
<div>> LAPW0 END<br>
> LAPW1 END<br>
> LAPW1 END<br>
> LAPWSO END<br>
> L2main - QTL-B Error<br>
><br>
><br>
</div>
> On Tue, May 28, 2013 at 5:57 PM, Ghosh SUDDHASATTWA <<a href="mailto:ssghosh@igcar.gov.in" target="_blank">ssghosh@igcar.gov.in</a>><br>
<div>
<div>> wrote:<br>
>><br>
>> The default value 0.30 has to be changed. Use the –in1ef switch in<br>
>> runsp_lapw<br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
>> From: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
>> [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] On Behalf Of Peram<br>
>> sreenivasa reddy<br>
>> Sent: Tuesday, May 28, 2013 5:46 PM<br>
>><br>
>><br>
>> To: A Mailing list for WIEN2k users<br>
>> Subject: Re: [Wien] Problem in SO calculation<br>
>><br>
>><br>
>><br>
>> 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<br>
>> 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<br>
>> 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<br>
>> 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>
>> 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>><br>
>> wrote:<br>
>><br>
>> Please attach your case.in1(c) and case.inso files<br>
>><br>
>><br>
>><br>
>> Suddhasattwa<br>
>><br>
>><br>
>><br>
>> From: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
>> [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] On Behalf Of Peram<br>
>> sreenivasa reddy<br>
>> Sent: Tuesday, May 28, 2013 5:33 PM<br>
>> To: A Mailing list for WIEN2k users<br>
>> Subject: Re: [Wien] Problem in SO calculation<br>
>><br>
>><br>
>><br>
>> Dear Ghosh and Stefaan,<br>
>><br>
>> Thank you very much for your replay. I completed SO for non magnetic case.<br>
>> Now i want to run SO in magnetic case. This error came while running in<br>
>> Magnetic case.<br>
>><br>
>> Dear Ghosh sir, I tried your commands. Still same error is coming.<br>
>><br>
>> On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier<br>
>> <<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>> wrote:<br>
>><br>
>><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<br>
>><br>
>><br>
>><br>
>> 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<br>
>><br>
>><br>
>><br>
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<div>> <br>
<br>
<br>
<br>
</div>
</div></div><span><font color="#888888">--<div class="im"><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<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</div></font></span><div class="im">
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</div>
</div></blockquote>
</div>
<br>
<br clear="all">
<br>
</div>
</blockquote></div><br><br clear="all"><div><br></div>-- <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