Calculating empty orbitals

efefer fadjar.fa... at gmail.com
Mon Oct 29 11:39:53 CET 2012


Dear CP2K-users,

I'm trying to calculate empty orbitals of my system, starting from 
converged calculations using default
number of orbitals (no empty orbitals, using OT method) and then do 1 SCF 
cycle (diagonalization).

Here is the the related section of my input file:

&FORCE_EVAL
  METHOD Quickstep

  &DFT
    &MGRID
      CUTOFF 300
    &END
    
    &QS
      METHOD GAPW
    &END
    
    &SCF
      ADDED_MOS 10
      SCF_GUESS RESTART
      MAX_SCF 1
      &MIXING ON
        METHOD BROYDEN_MIXING
        ALPHA 0.1
      &END MIXING
      
      #&OT
      #  PRECONDITIONER FULL_ALL
      #&END

      &PRINT
        &RESTART
          BACKUP_COPIES 0
        &END
      &END PRINT

    &END SCF

  &END DFT

Is this the appropriate way to calculate empty orbitals?

NB: I'm using the cp2k v-2.4.


Fadjar F.

Grad.School.of.Eng.,
App. Phys. Dept. Osaka-Univ, Japan

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