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<div class="moz-cite-prefix">The occupations can be found in the
corresponding :QTLxxx line in the scf file [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html</a>
,
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12761.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12761.html</a>
].<br>
<br>
On 8/28/2015 12:16 PM, Paresh Chandra Rout wrote:<br>
</div>
<blockquote
cite="mid:CAC+4iu10dZ54eX=jHRH6fEHSpiJm5GOX9mX+LJvwP8J0c5MzJQ@mail.gmail.com"
type="cite">
<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>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Fri, Aug 28, 2015 at 9:56 PM, Gavin
Abo <span dir="ltr"><<a moz-do-not-send="true"
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>
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