[CP2K-user] Looking for tips on speeding up QM/MM

Bach Nguyen nguy... at umn.edu
Tue May 11 16:16:47 UTC 2021


Below is the DFT section of my input script. Currently, the system is too 
slow. Are there any suggestions on what I could change to speed things up? 

Many thanks!

Script:  

  &DFT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    CHARGE 1
    &QS
      METHOD GAPW
    &END QS
    &SCF
      MAX_SCF 50
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_KINETIC
      &END
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 20
      &END
      &PRINT
        &RESTART OFF
        &END
        &RESTART_HISTORY OFF
        &END
      &END
    &END SCF
&XC
      &XC_FUNCTIONAL B3LYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210511/5156d4f5/attachment.htm>


More information about the CP2K-user mailing list