SIC size consistency issue

Xiaoming Wang wxia... at
Thu Jan 4 15:35:10 UTC 2018

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?


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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