SIC size consistency issue

Xiaoming Wang wxia... at
Tue Jan 2 17:23:35 UTC 2018

Hello all,

I am using the MAURI_SPZ method for SIC calculations of periodic systems. I 
used the scaling parameters a=0.2 and b=0. I found that when I increase the 
supercell size, the charge localization is more or less the same (I checked 
this by comparing the bond length), however, the energy difference between 
the localized configuration and delocalized configuration for different 
supercells is not the same. The energy of localized configuration was 
calculated by SIC while that of delocalized configuration was calculated by 
PBE. Can anyone give me some hints?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list