Hybrid functional calculation results show large difference with VASP

Xiaoming Wang wxia... at gmail.com
Tue Sep 19 06:23:59 UTC 2017


Hi,

I checked the convergence of the primary basis size. To be specific, I 
compared the DZVP and TZVP basis sets. The difference of the PBE band gap 
is within 0.01 eV.  The PBE0 band gap without coulomb trunction also shows 
small difference, say ~0.01 eV. The band gap variation by coulomb 
truncation as in PBE0-TC-LRC scheme is larger, say 0.05 eV, but still not 
too much.  

Any other advice?

Best,
Xiaoming


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