SIC size consistency issue

Matt W mattwa... at
Thu Jan 4 15:40:14 UTC 2018

Sorry, not sure. I've not played with SIC functionals.

On Thursday, January 4, 2018 at 3:35:10 PM UTC, Xiaoming Wang wrote:
> No, my system is neutral. It seems that in this case, the Madelung 
> correction (2.8373/2L_box) should be added to the energy levels since the 
> unpaired electron feels a charged system. Should I add two times this 
> correction since I have two unpaired electrons?
> Best,
> Xiaoming
> On Thursday, January 4, 2018 at 10:31:21 AM UTC-5, Matt W wrote:
>> 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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