<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 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 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 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 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 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 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>
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