[CP2K-user] CDFT

[mejdeddine mokhtar]

Hello Andres,

I'm trying to run your script in my laptop (Ubuntu 18.04) but I don't know 
how to run the script. Could you please tell me a bit how do I run a simple 
CDFT calculation in a small machine ? Which command I have to run after 
built up the input file ?
 The tutorial is not really easy to understand.  

Le mardi 19 mars 2019 12:26:00 UTC+1, Andres Ortega a écrit :
>
> 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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