[CP2K-user] Solvation model SCCS convergence issues

[Snigdha Lal]

Hello,

I am a new CP2K user. I am trying to do an energy calculation on a 
nanocrystal in a solvent environment using the SCCS implicit solvent 
method. However, I cannot get my system to converge. Over time in fact the 
convergence gets worse. I am attaching the complete input file and the SCCS 
section is mentioned below. Any help is appreciated. The version being used 
is 6.1.0.

&SCCS on
      DIELECTRIC_CONSTANT 37.5
      EPS_SCF 1.0e-3
      EPS_SCCS 1.0E-8
      GAMMA 29.29
      DERIVATIVE_METHOD CD5
      MAX_ITER 150
      METHOD ANDREUSSI
      &ANDREUSSI
        RHO_MAX 1.0e-4
        RHO_MIN 1.0e-5
      &END ANDREUSSI
#      METHOD FATTEBERT-GYGI
#      &FATTEBERT-GYGI
#        BETA 1.3
#        RHO_ZERO 7.8E-4
#      &END FATTEBERT-GYGI
      MIXING 0.6
    &END SCCS
    &PRINT
       &SCCS on
         &EACH
           QS_SCF 1
         &END EACH
       &END SCCS
     &END PRINT

On Monday, July 31, 2017 at 2:51:47 AM UTC+2 nat... at gmail.com wrote:

> My system is non-periodic which is why I used that solver. But I will test 
> the solvation calculations with periodicity turned on.
>
> Thanks,
>  
> Natalie
>
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