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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