<div dir="ltr">Yes Sir,<div>I have just finished the calculation with mBJ and the band gap is in agreement with HSE (< 0.2eV difference).</div><div><br></div><div>Thank you very much.</div><div><br></div><div>Fatima</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Oct 15, 2020 at 12:27 PM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@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">
<div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
<p>So, finally you could do the calculation on the monolayer with grr fixed to the one from the bulk?<br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="gmail-m_5078860384040827108divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of fatima DFT <<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a>><br>
<b>Sent:</b> Thursday, October 15, 2020 8:50 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] TETRA for 2D system</font>
<div> </div>
</div>
<div>
<div dir="ltr">I am sorry sir, if I could not make it clear to you.
<div>Yes, on MP it is in bulk form.</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Oct 15, 2020 at 12:13 PM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@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">
<div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Your explanations are still confusing. What is available on the MP website? The structure of the bulk or monolayer?<br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="gmail-m_5078860384040827108gmail-m_-6982369920204791726divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of fatima DFT <<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a>><br>
<b>Sent:</b> Thursday, October 15, 2020 2:10 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] TETRA for 2D system</font>
<div> </div>
</div>
<div>
<div dir="ltr">Thank you Sir,
<div>Yes, I found the bulk structure on the MP website. The author manipulated the atomic positions and then created a monolayer. So the information about exact bulk structure is missing.</div>
<div>I am using case.grr from the structure taken from MP website.</div>
<div><br>
</div>
<div>Thank you very much</div>
<div><br>
</div>
<div>Fatima</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Oct 15, 2020 at 12:48 AM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@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">
<div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
<p>From your email it is not clear if there is or not a corresponding bulk solid. But it seems that you found one from the MP website? If yes, then do the mBJ calculation on this structure (maybe it does not really matter to optimize the structure or not) and
use the file case.grr for the monolayer calculation (and, as explained in Sec. 4.5.10 of the user's guide, don't forget to delete the file case.in0_grr).<br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="gmail-m_5078860384040827108gmail-m_-6982369920204791726gmail-m_8482269208742924285divRplyFwdMsg" dir="ltr">
<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of fatima DFT <<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a>><br>
<b>Sent:</b> Wednesday, October 14, 2020 6:28 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] TETRA for 2D system</font>
<div> </div>
</div>
<div>
<div dir="ltr">Thank you Sir.
<div>I see in the case of mBJ the value in the case.grr file is updating in each cycle.</div>
<div>So what I understand now is:</div>
<div>Perform mBJ on a well relaxed bulk structure and then use the case.grr file for surface calculation.</div>
<div><br>
</div>
<div>But for me, it is difficult to get the exact struct file for its bulk form. The monolayer is reported for the very first time in recent. </div>
<div>I took the cif file from a literature paper and no information about its exact bulk form (c parameter and how monolayer was created). No response from the authors.</div>
<div><br>
</div>
<div>I took a rough estimate of c parameter from its original Bulk material from MP and doing a test calculation (without relaxing the structure) for mBJ to get the grr file.</div>
<div>Is it okay to do this?</div>
<div>Please guide me.</div>
<div><br>
</div>
<div>Thank you very much</div>
<div>Fatima</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Oct 14, 2020 at 5:52 PM 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">
> If I understand correctly, I need to initialize the bulk case and use <br>
> its case.grr file for the surface calculation and remove case.in0_grr <br>
> file from the surface calculation.<br>
Yes. But not only "initialize, but also run it to scf with mBJ.<br>
<br>
<br>
> With TEMP(S), I can not get the band gap value with the grep command on <br>
> the terminal. Is there any workaround for this?<br>
<br>
Calculate it yourself. You have the "band-ranges" and occupations in the <br>
scf file. It should be easy to form the difference. (Anyway, the printed <br>
gap is only ok if the k-point (eg. Gamma) where the gap is minimal is <br>
also in your klist.<br>
<br>
> <br>
> Is there any tentative date for the new release of the Wien2k version?<br>
<br>
No.<br>
<br>
> <br>
> <br>
> Thank you<br>
> Fatima<br>
> <br>
> <br>
> On Wed, Oct 14, 2020 at 7:03 PM Peter Blaha <br>
> <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> Actually, for a 2D system one should NEVER use TETRA, but always<br>
> TEMP/TEMPS. (For systems with a band gap it does not really matter)<br>
> <br>
> mBJ: You should NOT use normal mBJ for surfaces. mBJ uses an average<br>
> over the unit cell and this is meaningless for a system with vacuum.<br>
> <br>
> Instead you should use the case.grr file for a corresponding bulk<br>
> calculation and remove case.in0_grr from the surface calculation.<br>
> <br>
> PS: In the next release a "local-mBJ" will be available, which can be<br>
> applied also to surfaces.<br>
> <br>
> On 10/14/20 9:38 AM, fatima DFT wrote:<br>
> > Dear Wien2k Users,<br>
> > I am running a 2D case (vacuum in c -direction) with Wien2k 19.1<br>
> version.<br>
> > The case is relaxed with optB-88-vdw. PBE case was okay but for<br>
> mBJ the<br>
> > ground state energy is oscillating and the band gap is also<br>
> > overestimating by twice.<br>
> > After going through, I found that I should use "TEMPS 0.018" [1].<br>
> ><br>
> > I have two questions now:<br>
> > Can I use the scf case of PBE (finished with TETRA) and update TEMPS<br>
> > 0.018 in case.in2c for mBJ or I need to do a fresh calculation<br>
> starting<br>
> > from PBE?<br>
> ><br>
> > Or should I use PRATT for the first few cycles and then update<br>
> TETRA/TEMPS?<br>
> ><br>
> ><br>
> > [1]<br>
> ><br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09993.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09993.html</a><br>
> ><br>
> > Thank you<br>
> > Fatima<br>
> ><br>
> > _______________________________________________<br>
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> ><br>
> <br>
> -- <br>
> <br>
> P.Blaha<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>
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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