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 >
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