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   
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170919/9acc1156/attachment.htm>


More information about the CP2K-user mailing list