Thank you Sir, 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. I am using case.grr from the structure taken from MP website.
Thank you very much Fatima On Thu, Oct 15, 2020 at 12:48 AM Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > 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). > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > fatima DFT <fatimad...@gmail.com> > *Sent:* Wednesday, October 14, 2020 6:28 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] TETRA for 2D system > > Thank you Sir. > I see in the case of mBJ the value in the case.grr file is updating in > each cycle. > So what I understand now is: > Perform mBJ on a well relaxed bulk structure and then use the case.grr > file for surface calculation. > > 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. > 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. > > 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. > Is it okay to do this? > Please guide me. > > Thank you very much > Fatima > > > > > > On Wed, Oct 14, 2020 at 5:52 PM Peter Blaha <pbl...@theochem.tuwien.ac.at> > wrote: > >> > If I understand correctly, I need to initialize the bulk case and use >> > its case.grr file for the surface calculation and remove case.in0_grr >> > file from the surface calculation. >> Yes. But not only "initialize, but also run it to scf with mBJ. >> >> >> > With TEMP(S), I can not get the band gap value with the grep command on >> > the terminal. Is there any workaround for this? >> >> Calculate it yourself. You have the "band-ranges" and occupations in the >> scf file. It should be easy to form the difference. (Anyway, the printed >> gap is only ok if the k-point (eg. Gamma) where the gap is minimal is >> also in your klist. >> >> > >> > Is there any tentative date for the new release of the Wien2k version? >> >> No. >> >> > >> > >> > Thank you >> > Fatima >> > >> > >> > On Wed, Oct 14, 2020 at 7:03 PM Peter Blaha >> > <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> >> wrote: >> > >> > Actually, for a 2D system one should NEVER use TETRA, but always >> > TEMP/TEMPS. (For systems with a band gap it does not really matter) >> > >> > mBJ: You should NOT use normal mBJ for surfaces. mBJ uses an average >> > over the unit cell and this is meaningless for a system with vacuum. >> > >> > Instead you should use the case.grr file for a corresponding bulk >> > calculation and remove case.in0_grr from the surface calculation. >> > >> > PS: In the next release a "local-mBJ" will be available, which can >> be >> > applied also to surfaces. >> > >> > On 10/14/20 9:38 AM, fatima DFT wrote: >> > > Dear Wien2k Users, >> > > I am running a 2D case (vacuum in c -direction) with Wien2k 19.1 >> > version. >> > > The case is relaxed with optB-88-vdw. PBE case was okay but for >> > mBJ the >> > > ground state energy is oscillating and the band gap is also >> > > overestimating by twice. >> > > After going through, I found that I should use "TEMPS 0.018" [1]. >> > > >> > > I have two questions now: >> > > Can I use the scf case of PBE (finished with TETRA) and update >> TEMPS >> > > 0.018 in case.in2c for mBJ or I need to do a fresh calculation >> > starting >> > > from PBE? >> > > >> > > Or should I use PRATT for the first few cycles and then update >> > TETRA/TEMPS? >> > > >> > > >> > > [1] >> > > >> > >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09993.html >> > > >> > > Thank you >> > > Fatima >> > > >> > > _______________________________________________ >> > > Wien mailing list >> > > Wien@zeus.theochem.tuwien.ac.at >> > <mailto:Wien@zeus.theochem.tuwien.ac.at> >> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > SEARCH the MAILING-LIST at: >> > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > >> > >> > -- >> > >> > P.Blaha >> > >> -------------------------------------------------------------------------- >> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> > Email: bl...@theochem.tuwien.ac.at >> > <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: >> http://www.wien2k.at >> > WWW: http://www.imc.tuwien.ac.at/TC_Blaha >> > >> -------------------------------------------------------------------------- >> > _______________________________________________ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at <mailto: >> Wien@zeus.theochem.tuwien.ac.at> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > SEARCH the MAILING-LIST at: >> > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > >> >> -- >> >> P.Blaha >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/TC_Blaha >> -------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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