<div dir="ltr">Thanks again for the kind reply. Now it is printing like the two atoms you mentioned in the outputorb[up/dn] file.<div>Here I am attaching the output files. I have one more query . Can you tell me how and where can I get occupations of atoms for which I applied U values ? </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Aug 28, 2015 at 9:56 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I don't see any lines in your BiFeReO6.outputorb[up/dn] like:<br>
<br>
Atom 9 L= 2 U= 0.300 J= 0.000 Ry<br>
Atom 10 L= 2 U= 0.300 J= 0.000 Ry<br>
<br>
So there might still be a problem with your BiFeReO6.inorb file.<br>
<br>
Did you adjust BiFeReO6.inorb and do the scf calculation again?<br>
<br>
If you only want to apply U values to atoms 9 and 10, then remove atoms 11 and 12 from the inorb and indm files.<div class="HOEnZb"><div class="h5"><br>
<br>
On 8/28/2015 10:00 AM, Paresh Chandra Rout wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all,<br>
I am getting Eorb=0 in case.outorbup and case.outorndn files. I had applied U values to 9th and 10th atom of my system. The complex and real part of potential for spin up and dn are also providing zero for all m values . Does that make any sense for the LDA+U calculation ? Would anybody kindly explain a little bit about the out put files whether it is correct or I have reproduced it incorrectly ? Here I have attached the output files. Any help would be highly appreciated .<br>
<br>
<br>
<br>
Kind Regards<br>
Paresh Chandra Rout<br>
Research Scholar<br>
Indian Institute of Science Education and Research<br>
</blockquote>
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