Fractional occupied orbitals

Natalie Austin natalie... at gmail.com
Wed Sep 30 15:13:43 UTC 2015


Hello,

I have a system consisting of Cu55
In this section I've included smearing and added mos: 

  &SCF
     SCF_GUESS  ATOMIC
     EPS_SCF 1.0E-6
     MAX_SCF 500
     ADDED_MOS  200
     CHOLESKY INVERSE
     &SMEAR  ON
         METHOD FERMI_DIRAC
         ELECTRONIC_TEMPERATURE [K] 300
     &END SMEAR
     &DIAGONALIZATION
          ALGORITHM STANDARD
     &END DIAGONALIZATION
     &MIXING
          METHOD BROYDEN_MIXING
          ALPHA   0.1
          BETA    1.5
          NBROYDEN  8
     &END MIXING
 &END SCF
UKS .TRUE.


At the end of my output file I get the warning: 

  Integrated absolute spin density  :                               
0.0003914226
  WARNING: S**2 computation does not yet treat fractional occupied orbitals

Is this warning relevant to just the spin density of does it have an effect 
on the total energy? 
If this means the spin density is unrealible, how would I go about in my 
analysis of total density,homo-lumo gap. Basically, if I were to generate 
cube files based on this calculation would they be accurate?


Thanks,

Natalie

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