[CP2K-user] [CP2K:13672] SCCS

[Hanieh Ghodrati]

Thank you so much. It is working well.

Best wishes,
Hanieh

On Tuesday, 28 July 2020 11:28:18 UTC+2, Matthias Krack wrote:
>
> Hi Hanieh
>
>  
>
> Try a smaller value for EPS_DEFAULT, at least 1.0E-12, and 1.0E-4 and 
> 1.0E-5 for RHO_MAX and RHO_MIN, respectively. A cutoff of 280 Ry should be 
> sufficient, since the GTH-PP of P is quite soft, which will accelerate the 
> run.
>
> Try also an earlier start of the SCCS by increasing EPS_SCF, e.g. to 
> 1.0E-3, in the SCCS section. 
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> *On Behalf Of *Hanieh Ghodrati
> *Sent:* Montag, 27. Juli 2020 18:31
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:13672] SCCS
>
>  
>
> Dear CP2K Users,
>
>  
>
> I am trying to use SCCS implicit solvent model for monolayer phosphorene 
> but the SCF does not converge. I have already tested sccs model on the 
> isolated water molecule and it is done successfully. 
>
>  
>
> For monolayer phosphorene, I have tried different values of RHO_MAX and 
> RHO_MIN but it fails in convergence of scf. 
>
>  
>
> Here are the values of tested RHOs
>
>  
>
> RHO_MAX 0.0155        RHO_MIN  0.00010
>
> RHO_MAX 0.0015        RHO_MIN  0.00010
>
> RHO_MAX 0.0200        RHO_MIN  0.00010
>
> RHO_MAX 0.0030        RHO_MIN  0.00030
>
> RHO_MAX 0.0003        RHO_MIN  0.00003
>
>  
>
> The input and output files of phosphorene (for RHO_MAX 0.0030        
> RHO_MIN  0.00030) is attached here and I greatly appreciate your advice. 
>
>  
>
> Kind regards,
>
> Hanieh
>
>  
>
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