[CP2K-user] [CP2K:15362] Problem converging SCF for a system containing Fe2+

[salo...@gmail.com]

Hi Pierre, 

Thank you so much for your answer, 

I have added all your suggestions:
- I am using DZVP-MOLOPT-SR-GTH for all atoms. 
- I have added CHARGE 0 and MULTIPLICITY 2 ( I am not completely sure about 
this but I have 55 atoms.).
- I have expanded the Cutoff as follows:

 &MGRID

      CUTOFF 400

      REL_CUTOFF 60

      NGRIDS 5

    &END MGRID
I still have the same problem. I am worried because the Convergence of the 
SCF optimisation up instead of decreasing. 

 Step     Update method      Time    Convergence         Total energy    
Change

  
------------------------------------------------------------------------------

     1 P_Mix/Diag. 0.40E+00   25.1     1.97116897      -352.7972578538 
-3.53E+02

     2 P_Mix/Diag. 0.40E+00   22.1     1.15920278      -353.8713026582 
-1.07E+00

     3 P_Mix/Diag. 0.40E+00   22.5     0.70468277      -354.5020638040 
-6.31E-01

     4 P_Mix/Diag. 0.40E+00   22.5     1.81519648      -354.7042785765 
-2.02E-01

     5 P_Mix/Diag. 0.40E+00   22.6     1.40667909      -353.4830224789  
1.22E+00

     6 P_Mix/Diag. 0.40E+00   22.6     1.61367789      -352.6169777702  
8.66E-01

     7 P_Mix/Diag. 0.40E+00   22.8     9.77791081      -349.7222190083  
2.89E+00

     8 P_Mix/Diag. 0.40E+00   22.7     3.04606642      -338.8207963019  
1.09E+01

     9 P_Mix/Diag. 0.40E+00   22.9    10.99358257      -288.8580020934  
5.00E+01

    10 P_Mix/Diag. 0.40E+00   22.9     5.98455238      -271.1871548265  
1.77E+01

...
And after this remains between 4 and 5 for a long time. 


Thanks, 

Salome

On Friday, 14 May 2021 at 13:03:25 UTC+2 pier... at gmail.com wrote:

> Hi Salome,
>
>  
>
> Two things come to my mind, first you should specify the charge and 
> multiplicity of your system. Then, the cutoff and rel_cutoff might be too 
> small.
>
>  
>
> Actually, there’s a third: why mixing MOLOPT and MOLOPT-SR? Just go with 
> the latter, they usually work fine.
>
>  
>
> Regards,
>
> Pierre
>
>  
>
> *From: *c... at googlegroups.com <c... at googlegroups.com> on behalf of 
> salo... at gmail.com <salo... at gmail.com>
> *Date: *Friday, 14 May 2021 at 11:53
> *To: *cp2k <c... at googlegroups.com>
> *Subject: *[CP2K:15362] Problem converging SCF for a system containing 
> Fe2+
>
> Dear all, 
>
>  
>
> I am quite new to CP2K and working with transition metals. 
>
>  
>
> I am trying to reproduce some results of an O2 molecule dissociating from 
> an heme group (Fe2+). I am struggling to converge the SCF wavefunction even 
> in a singlepoint calculation and I am not sure what I am doing wrong here. 
>
>  
>
> As an initial guess, I am using PBE with the following combination of 
> basis sets and pseudopotentials: 
>
> - Fe: BASIS_SET DZVP-MOLOPT-SR-GTH & GTH-PBE-q16. 
>
> - All the other atoms: DZVP-MOLOPT-GTH with GTH-PBE-q* . 
>
>  
>
> I have attached the input file and the initial geometry.
>
>  
>
> Can you help me out? 
>
>  
>
> Thank you very much in advance, 
>
>  
>
> Salome
>
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