[CP2K-user] Different single point energy for different SCF methods?

Raghav raghavs... at gmail.com
Tue Jan 15 17:31:15 CET 2019


Dear all,

I'm trying to calculate energy of a particular configuration, what I 
observed is I'm getting different values of Total Energies for different 
SCF settings.

*SCF setting* *Energy(KJ/mol)* 
OT -23077080.96 
PULAY -22969379.78 


*Setting 1 :*

&SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 10000
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
        N_DIIS 7
      &END OT
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF

*Setting 2:*

&SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 10000
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        ALPHA 0.5
        METHOD PULAY_MIXING
        NPULAY 5
      &END MIXING
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
&END SCF

Could anyone please give me some insights, or Is it that I have understood 
the SCF procedure wrongly?

Thanks and Regards,
Raghav



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