[Wien] TETRA for 2D system

[Peter Blaha]

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
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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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