<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">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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> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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