Or is it like below; (1) GGA & then HF with alpha =0.05 for energy & voltage (2) GGA and then mBJ for electronic band gap
Looking forward to listen from you. with regards, On Fri, 10 Feb 2023 at 15:12, shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Wien2k users, > > I am simulating a spinel cubic structure with formula > ABCO4 with 56 atoms / unit cell. I have achieved accurate voltage > prediction with alpha 0.05. However, during DOS I have increased the k-mesh > to 8 k points. With this the band gap is coming as 0.25 eV which seems to > be very less (although we do not have experimental data yet). My query is > should I run mBJ as a perturbation after getting the convergence with hf > with alpha =0.05? > > with regards, . > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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