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<p>Dear Anup,</p>
<p>The method you want to use is an "old" one which is now not
anymore used, except if you really have no other choice. <br>
</p>
<p>It is preferred to use an Hubbard (or an on-site hybrid)
correction which will allow to correct the DFT error concerning
the treatment of the 4f states of Sm. <br>
</p>
<p>I recommend you to redo the calculation using LDA+U or GGA+U with
a large U value. Look at the litterature of previous DFT+U
calculations for Sm. I imagine that a value of about 8 eV should
do the job if you don't need an exact position of the 4f states
but just want to push them in the semi-core region. In such a
case, you will have to do spin-polarized calculations. <br>
</p>
<p>Best regards</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">Le 19/10/2019 à 17:45, Anup Shakya a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CAMp+1sOY1d7GCMo64vckwUQ-AQfBxBTs+7x70bGL_j9x8L4aFQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear All,
<div class="gmail_quote">
<div dir="ltr">
<div><br>
</div>
<div>I am trying to perform non-magnetic calculations for
SmBi treating Sm 4f electrons in the core region. I have
followed the example given for Yb by Prof. Blaha. The
steps that I have performed are as follows. <br>
</div>
<div><br>
</div>
<div>I performed a normal non-magnetic scf calculation using
run_lapw and from there found out where the Sm 4f states
are from the case. scf file. In case.inc file, I added two
lines 4, 3, 5 and 4, -4, 0, (to keep Sm 4f 5/2 and Sm 4f
7/2 states in the core and since Sm in +3 configuration
has 5 electrons, so I have kept the occupations no as 5
for Sm 4f 5/2 and 0 for Sm 4f 7/2) increased the number of
orbitals from 14 to 16 and added a downward shift of 0.6
Ry. In case.in1, I changed the value for Sm 4f states
from <br>
</div>
<div><br>
</div>
<div>3 0.30 0.0010 CONT 1 <br>
</div>
<div>to <br>
</div>
<div>3 -1.00 0.0010 CONT 1, <br>
</div>
<div>so that the Sm 4f states will not be found by lapw1. <br>
</div>
<div>After that in case.in2 I removed 5 electrons and
reduced the number NE</div>
<div>TOT (TOT,FOR,QTL,EFG,FERMI)<br>
-12.0 31.0 0.50 0.05 1 EMIN, NE, ESEPERMIN,
ESEPER0, iqtlsave</div>
<div><br>
</div>
<div>from 31 to 26 as follows:</div>
<div><br>
</div>
<div>OT (TOT,FOR,QTL,EFG,FERMI)<br>
-12.0 26.0 0.50 0.05 1 EMIN, NE, ESEPERMIN,
ESEPER0, iqtlsave</div>
<div> </div>
<div>After this I ran dstart first and then did a normal scf
run. For the first 39 cycles there was no problem but then
an error came in the 40th scf cycle as follows:</div>
<div><br>
</div>
LAPW2 - FERMI; weights written<br>
L2main - QTL-B Error<br>
L2main - QTL-B Error<br>
<div><br>
</div>
<div>cat *.error<br>
'l2main' - QTL-B.GT.15., Ghostbands, check scf files<br>
'l2main' - QTL-B.GT.15., Ghostbands, check scf files</div>
<div><br>
</div>
<div>lse</div>
<div>4 -rw-r--r-- 1 root root 54 Oct 19 00:58
uplapw2_29.error<br>
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_2.error<br>
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_30.error<br>
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_31.error<br>
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_32.error<br>
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_33.error<br>
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_34.error<br>
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_35.error<br>
4 -rw-r--r-- 1 root root 54 Oct 19 00:58 uplapw2_36.error</div>
<div><br>
</div>
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.0628473771<br>
</div>
<div>I followed previous threads and then tried everything as
suggested by Prof. Blaha in the link as follows:</div>
<div><a
href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html"
moz-do-not-send="true">http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html</a>.
But I have not been able to overcome this problem.</div>
<div><br>
</div>
<div>I have two questions.</div>
<div><br>
</div>
<div>1) Is there any mistake in the steps which I have
performed for treating Sm 4f as core states. Should I do
spin polarized calculations?</div>
<div><br>
</div>
<div>2) If there is no problems with my steps, then how should
I overcome this error. I have tried everything possible from
my side. I would be grateful if anyone in the forum could
help me to overcome this problem. If you need any more
information, please let me know. Looking forward to hearing
from you.</div>
<div><br>
</div>
<div dir="ltr" style="font-size:12.8px">Sincerely,<font
color="#333333"><font face="tahoma, sans-serif"><br>
</font></font></div>
<div dir="ltr" style="font-size:12.8px"><font color="#333333"><font
face="tahoma, sans-serif">Anup Pradhan Sakhya (Ph.D.)</font></font></div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr" style="font-size:12.8px"><font
face="tahoma, sans-serif" color="#333333">Visiting
Post-Doctoral Fellow</font></div>
<div dir="ltr" style="font-size:12.8px"><font
face="tahoma, sans-serif" color="#333333">DCMP&MS,
TIFR, Mumbai</font>
<div><font color="#333333"><font face="tahoma,
sans-serif">Alternative Email:<span
style="color:rgb(0,0,153)"> <a
href="mailto:rajib.mondal@tifr.res.in"
style="color:rgb(17,85,204)"
target="_blank" moz-do-not-send="true">anup.sakhya@tifr.res.in</a></span></font></font></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
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