grid settings

[nicol... at gmail.com]

I forgot to mention the results I get:

Total energy:
gamess = -1.1597712381
cp2k = -1.1598787278

total electron number:
gamess = 1.9999986580
cp2k = -1.9869016182

On Nov 29, 8:40 pm, "nicol... at gmail.com" <nicol... at gmail.com>
wrote:
> 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