[CP2K-user] CDFT

[Nico Holmberg]

Hi,

You're not activating CDFT correctly.  CDFT settings should only be defined 
inside the &CDFT block. You need to remove all references to CDFT in  
&SCF&OUTER_SCF (lines 71-79), i.e., by changing it to

&OUTER_SCF
EPS_SCF 1.0e-6
MAX_SCF 40
&END OUTER_SCF


Please check the tutorial for examples. Note that CDFT + Diagonalization is 
often very difficult to converge and if possible you should use OT instead.

BR,
Nico

On Tuesday, 19 March 2019 13:26:00 UTC+2, Andres Ortega wrote:
>
> Dear CP2K users, 
>
> I have been trying to conduct a CDFT calculation in CP2K 5.1.
>
> I have been trying different configurations and I always get this error 
> related to the inverse of the Jacobian. 
>
> Matrix to be inverted of zero size 
>
>
> I have tried different options and I was wondering if you could give me 
> some advice to go through these calculations.
>
>
> Please find here the input and output  
>
>
>
> best, 
>
>
>
> Andres Ortega 
>
> EPFL LSMO
>
>  
>
>
>
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