grid settings

[nicol... at gmail.com]

Hello list,

I am trying to get familiar with cp2k and wrote a very simple H_2 DFT
input file. I compare the result with gamess. I somehow can't seem to
get both into very good agreement. I suspect that this is a grid issue
within cp2k since the total electron charge is not very close to 2.
Could someone on this list give me a hint as to what I need to change
in the input file to get better answers?

Thanks already,

nick



gamess input file:

 $CONTRL
   EXETYP=RUN
   DFTTYP=BLYP
   RUNTYP=GRADIENT
   COORD=UNIQUE
   UNITS=ANGS
 $END
 $SYSTEM TIMLIM=1 MEMDDI=1 PARALL=.TRUE. $END
 $BASIS GBASIS=N31 NGAUSS=6 $END
 $GUESS GUESS=HUCKEL $END
 $DATA
Hydrogen molecule
Cnv      1

HYDROGEN   1.0   0.0   0.0   0.85
HYDROGEN   1.0   0.0   0.0   0.0
 $END





cp2k input file

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
    &QS
      METHOD GAPW
    &END QS
    &POISSON
      POISSON_SOLVER ANALYTIC
      PERIODIC NONE
    &END POISSON
  &END DFT
  &SUBSYS
    &CELL
      ABC 7.0 7.0 7.0
      PERIODIC NONE
      UNITS ANGSTROM
    &END CELL
    &COORD
      H 0.0 0.0 0.85
      H 0.0 0.0 0.0
    &END COORD
    &KIND H
      BASIS_SET 6-31G*
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2-cp2k
  RUN_TYPE ENERGY_FORCE
&END GLOBAL