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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