[Wien] TETRA for 2D system

fatima DFT fatimadft5 at gmail.com
Wed Oct 14 09:38:40 CEST 2020


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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