<div dir="ltr"><div dir="auto">Dear Sir,<div> I want to compare the electronic structure of a metal (which is one of the precursor before a chemical reaction is initiated) and a semiconductor (which is one of the product after
a chemical reaction is completed). I am sending the two DOS of Sn among which one is simulated with GGA (which gives a metal) and another is simulated with mbj (gives a semiconductor). Now, Sn is a metal & hence should we conclude mbj is not appropriate for Sn? Also is it right to compare two DOS among which one is obtained with mbj & another is obtained with plain GGA? </div><div><br></div><div>Due to space limitation I am sending the DOS of Sn obtained with mbj & with GGA through two successive mails.</div><div><br></div><div>with regards,</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Mar 26, 2020, 13:01 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Nobody can answer this in a general way. It depends specifically on the <br>
materials, and what kind of analysis you want to do.<br>
<br>
Am 26.03.2020 um 06:31 schrieb shamik chakrabarti:<br>
> Dear Wien2k users,<br>
> <br>
> I have simulated dos of a semiconductor <br>
> with mbj and dos of a metal with GGA. Now my query is whether the two <br>
> dos's can be analyzed together or I have to simulate the two dos's with <br>
> either mbj or GGA & then analyze them together.<br>
> <br>
> Looking forward to your reply in this regard.<br>
> <br>
> Thanks in advance.<br>
> <br>
> with regards,<br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="noreferrer" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" rel="noreferrer" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <br>
<a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------" rel="noreferrer noreferrer" target="_blank">http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------</a> <br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="noreferrer" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>