[CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM)

[Teodoro Laino]

too few information to get any type of help.. sorry..


> On 13 May 2015, at 19:58, Linda Sundarti <linda... at gmail.com> wrote:
> 
> 
> Hello everybody..
> I have a problem when running my model in QMMM. 
> My model consist of two molecule that connected by ionic interaction, whereas I have used LSD parameter in my file input. 
> This is some part of my file input : 
> 
>  &DFT
>     BASIS_SET_FILE_NAME gth_basis_sets
>     POTENTIAL_FILE_NAME gth_potentials
>     LSD
>     &MGRID
>       CUTOFF 500
>       REL_CUTOFF 50
>     &END MGRID
>     &QS
>         EPS_DEFAULT 1.0E-12
>       WF_INTERPOLATION PS
>       EXTRAPOLATION_ORDER 3
>     &END QS
>    &SCF
>       SCF_GUESS RANDOM
>       &OT ON
>         MINIMIZER DIIS
>       &END OT
>       &PRINT
>         &RESTART OFF
>         &END
>       &END
>     &END SCF
> 
> Please help me...
> Thanks...
> 
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