Hybrid functional calculation results show large difference with VASP
Xiaoming Wang
wxia... at gmail.com
Tue Sep 19 21:54:53 UTC 2017
Hi,
I have done more comparisons of the band gap obtained by CP2K and VASP. I
tested Si and NaCl, both with the basis set from BASIS_MOLOPT, BASIS_ADMM
and GTH-PBE potentials. In these cases, the band gap agrees well, only ~0.1
eV difference. Does this mean that the large discrepancy of my previous
case is due to basis set of Cs, Ag and In?
Best,
Xiaoming
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