Fractional occupied orbitals
MattWa... at gmail.com
Thu Oct 1 22:29:51 CEST 2015
the warning is just for the calculation of the S**2 operator - i.e the
expectation value of the total spin for the system. The value of it for DFT
is a bit uncertain anyway...
The spin density is a totally different thing, and should be fine to use in
analysis. Same goes for all properties that can be output as cube files I
can think of.
On Wednesday, September 30, 2015 at 4:13:43 PM UTC+1, Natalie Austin wrote:
> I have a system consisting of Cu55
> In this section I've included smearing and added mos:
> 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
> ALGORITHM STANDARD
> &END DIAGONALIZATION
> 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 :
> 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?
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