[Wien] TETRA for 2D system

[fatima DFT]

Thank you very much Sir.
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.

One more question:

With TEMP(S), I can not get the band gap value with the grep command on the
terminal. Is there any workaround for this?

Is there any tentative date for the new release of the Wien2k version?


Thank you
Fatima


On Wed, Oct 14, 2020 at 7:03 PM Peter Blaha <pblaha at 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
> >
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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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