[Wien] TETRA for 2D system

[Peter Blaha]

> 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
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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
--------------------------------------------------------------------------