Yes Sir, I have just finished the calculation with mBJ and the band gap is in agreement with HSE (< 0.2eV difference).
Thank you very much. Fatima On Thu, Oct 15, 2020 at 12:27 PM Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > So, finally you could do the calculation on the monolayer with grr fixed > to the one from the bulk? > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > fatima DFT <fatimad...@gmail.com> > *Sent:* Thursday, October 15, 2020 8:50 AM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] TETRA for 2D system > > I am sorry sir, if I could not make it clear to you. > Yes, on MP it is in bulk form. > > > On Thu, Oct 15, 2020 at 12:13 PM Tran, Fabien <fabien.t...@tuwien.ac.at> > wrote: > >> Your explanations are still confusing. What is available on the MP >> website? The structure of the bulk or monolayer? >> >> >> ------------------------------ >> *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of >> fatima DFT <fatimad...@gmail.com> >> *Sent:* Thursday, October 15, 2020 2:10 AM >> *To:* A Mailing list for WIEN2k users >> *Subject:* Re: [Wien] TETRA for 2D system >> >> 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 >>> >> _______________________________________________ >> 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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