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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