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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