SIC size consistency issue

Matt W mattwa... at
Thu Jan 4 15:31:21 UTC 2018

Is your system charged? That would give different corrections to localized 
or delocalized states.

On Tuesday, January 2, 2018 at 5:23:35 PM UTC, Xiaoming Wang wrote:
> 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?
> Best,
> Xiaoming
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