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<p>Dear Bhamu</p>
<p>The Fermi level when expressed in Rydberg is given with respect
to the printed value in the scf file. <br>
</p>
<p>In contrast, by convention the Fermi level is fixed at 0 when
given in eV. <br>
</p>
<p>In your case, if you have the following data :FER = +0.134 Ry, it
means that you must supply this value in the case.insp file for
plotting band structures. <br>
</p>
<p>Concerning the use of a scissors operator (SO), you indeed must
define this value in the case.inkram file. The scissors operator
must be expressed in eV and is not related to the Fermi level. You
should first simulate the imaginary part of the dielectric
function (eps2) and then compare to the experimental data you
have. If the DFT band gap is too small by X eV, you must redo "x
kram" with a case.inkram file containing a SO of X eV. <br>
</p>
<p>Regards</p>
<p>Xavier<br>
</p>
<br>
<div class="moz-cite-prefix">Le 03/12/2016 à 11:03, Dr. K. C. Bhamu
a écrit :<br>
</div>
<blockquote
cite="mid:CAJYci+RaAroFHZkGi3-u2snA+XJ2kX_OYCWYYW5oMTDTYXrxoQ@mail.gmail.com"
type="cite">
<div dir="ltr"><br>
<div class="gmail_extra">Dear Experts,</div>
<div class="gmail_extra">I applied scissors operator in energy
bands (now Ef is at VMB, previously it was in the middle of
VBM and CMB).</div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra">I reduced :FER in the case.insp.</div>
<div class="gmail_extra">I still have two queries:</div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra">1) I think we do not need to change
anything for DOSS. is it?</div>
<div class="gmail_extra">2) If I CBM upward, should I adjust/
apply scissors operator in case.inkram file:</div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra">
<div><u>case.inkram</u></div>
<div><br>
</div>
<div> 0.1 Gamma: broadening of interband spectrum<br>
</div>
<div>
<div> 0.0 energy shift (s3) inissors operator)
<b> >>>>> I reduced :FER
in case.insp by 0.134513495 Ryd. How to use it here
+ 0.134513495 or </b></div>
<div><b>
-0.134513495)?? </b></div>
<div> 0 add intraband contributions? yes/no: 1/0</div>
<div> 12.60 plasma frequencies (from joint, opt 6)</div>
<div> 0.20 Gammas for Drude terms</div>
</div>
</div>
<div class="gmail_extra"><br clear="all">
<div>
<div class="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><br>
</div>
<div>Yours Sincerely</div>
<div><br>
</div>
<div>Bhamu</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">On Fri, Dec 2, 2016 at 7:29 PM, Dr.
K. C. Bhamu <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Dear Experts
<div class="gmail_quote">
<div dir="ltr">
<div class="gmail_quote">
<div dir="ltr">
<div class="gmail_quote">
<div dir="ltr">
<div><br>
</div>
<div>I tried to get band structure of wide
band gap semiconductor. When I preformed
usual DFT of DFT+U, I see my Ef is at VBM.
But when I calculated PBE+mBJ+U, my VBM
shifted down (if some one want to see, I
will email it as it is not possible to
attach here) by a value of -1.24689eV at M
point, -1.24913eV at H point.</div>
<div><br>
</div>
<div>So, by going through literature and
from mailing list, I came to know that I
have to apply scissors operator.</div>
<div>I went through the following important
links </div>
<div><br>
</div>
<div><a moz-do-not-send="true"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11416.html"
target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg11416.html</a><br>
</div>
<div><a moz-do-not-send="true"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02523.html"
target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg02523.html</a><br>
</div>
<div><a moz-do-not-send="true"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14559.html"
target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg14559.html</a><br>
</div>
<div><a moz-do-not-send="true"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13025.html"
target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg13025.html</a><br>
</div>
<div><br>
</div>
<div>
<div>to see how I can apply this
operation.<br>
</div>
<div>I could not get perfectly and
puzzling, how to apply scissors
operator.<br>
</div>
<div><br>
</div>
</div>
<div>If I understood well then I should
convert above mentioned energy into Ry and
put into the following case files:</div>
<div><br>
</div>
<div>1) <u><a moz-do-not-send="true"
href="http://case.int" target="_blank">case.int</a>
for DOSS, </u><b>but where?</b></div>
<div>
<div>pbe #Title</div>
<div> -1.50 0.002 3.500 0.003
#Emin, DE, Emax, Gauss-Broad</div>
<div> 11 N 0.000
#Number of DOS-cases,G/L/B broadening
(Ry)</div>
</div>
<div><br>
</div>
<div>2) <u>in case.insp for band </u></div>
<div>
<div>### Data configuration</div>
<div>-21.0 12.0 2 #
energy range, energy switch (1:Ry, 2:eV)</div>
<div>1 0.5362044322
# Fermi switch, Fermi-level (in Ry
units) <b> >> If i am not
wrong, I should add the rubbish energy
into this Ef</b></div>
<div>1 999 #
number of bands for heavier plotting
1,1</div>
<div>0 1 0.2 #
jatom, jtype, size of heavier plotting</div>
</div>
<div><br>
</div>
<div> and</div>
<div><br>
</div>
<div>3) <u>in case.inkram</u></div>
<div><br>
</div>
<div> 0.1 Gamma: broadening of interband
spectrum<br>
</div>
<div>
<div> 0.0 energy shift (scissors
operator)
>>>>> <b>here?? </b></div>
<div> 0 add intraband contributions?
yes/no: 1/0</div>
<div> 12.60 plasma frequencies (from
joint, opt 6)</div>
<div> 0.20 Gammas for Drude terms</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div><u>Now another query is:</u></div>
<div>Form the below dispersion curve, I am
getting VBM at H but there is a small bump
(peak) between K and G point which is
0.14eV towards the Ef.</div>
<div>Can ignore this value? or I should
apply this value (-1.1898eV or
-0.0874486553Ryd) for scissors operator?</div>
<br>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Sincerely</div>
<span class="gmail-HOEnZb"><font
color="#888888"><span
class="gmail-m_4037314290188232852HOEnZb"><font
color="#888888"><span
class="gmail-m_4037314290188232852m_-580365451105845463HOEnZb"><font
color="#888888"><span
class="gmail-m_4037314290188232852m_-580365451105845463m_4034608724260057748gmail-HOEnZb"><font
color="#888888">
<div>Bhamu</div>
</font></span></font></span></font></span></font></span></div>
</div>
<br>
</div>
</div>
<br>
</div>
</div>
<br>
</div>
</blockquote>
</div>
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