[CP2K-user] [CP2K:11190] Different single point energy for different SCF methods?

[hut... at chem.uzh.ch]

Hi

check the convergence of the runs!
Most likely, the diagonalization has not yet converged
sufficiently. Try
 for that run en EPS_SCF 10^-7 or lower.

regards

JH
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Raghav" 
Sent by: cp... at googlegroups.com
Date: 01/15/2019 06:31PM
Subject: [CP2K:11190] Different single point energy for different SCF methods?

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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