[CP2K-user] [CP2K:20319] Issues with SOC calculation using wB97XD

[Raphaël Rullan]

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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