[CP2K-user] [CP2K:20408] Re: Issues with SOC calculation using wB97XD

[Raphaël Rullan]

Dear CP2K users,
I have another question concerning SOC calculations and especially about 
how to read the output. The file *.socme looks like a triangular matrix, is 
that normal ? Also, what is the unit used in this file ? 
Thanks a lot for the answers,
Best regards,
Raphael Rullan

Le mercredi 12 juin 2024 à 09:50:48 UTC+2, Raphaël Rullan a écrit :

> Dear CP2K users,
>
> I am trying to do SOC calculations using the wB97XD functional and I am 
> encountering how can I say ... strange behaviors . It is either crashing 
> without apparent reasons in the out file or  not giving any electronic 
> transitions (see ....out). It also seems like it is dependent on the number 
> of excited states I ask for.
> First, It is important to note that those calculations work if I'm using 
> the PBE0 functional.  
>
> I send you the input and output files. We tried to change the 
> diagonalisation libraries from ELPA to SCALAPACK and also changed COSMA for 
> SCALAPACK without much change. 
>
> I have no idea what could be the problem.
> Could you help me please,
> Thanks a lot
> Raphael Rullan
>
>

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