[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
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