[CP2K-user] CDFT

[andres.ort... at epfl.ch]

Dear Nico, 

Thank you for your email, 

In my system in which smearing is important and a metallic character I cant 
use OT. 
I was wondering why the CDFT is not activated since in the output file I 
can see that the CDFT SCF iteration is about to start but then I am facing 
the "Matrix to be inverted of zero size"

I am using the cp2k 5.1 version , so the outer _scf is only in the SCF , 
instead of the newer version that the CDFT module has its own outer_scf.

Do you think , is just a problem of the version , or my parameters?

best, 

Andres Ortega
LSMO


On Wednesday, 20 March 2019 09:53:26 UTC+1, Nico Holmberg wrote:
>
> 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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