[Wien] TETRA for 2D system

[fatima DFT]

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 <pblaha at 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
> > <pblaha at theochem.tuwien.ac.at <mailto: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
> >     <mailto:blaha at theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k.at
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> >
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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
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