[CP2K-user] TDDFPT

ALEKOS SEGALINA alekos.... at student.unife.it
Mon Aug 5 16:20:25 UTC 2019


Dear CP2K users, 

I started using CP2K recently and I am trying to perform TDDFT (apparently 
only TDA approximation is implemented in CP2K) starting from a UKS 
calculation.   
This calculation works well when I consider the Pseudopotentials (GTH) but 
when I move to all-electron potential I get an error when the TDDFT section 
is starting.
In particular: 

CPASSERT failed
qs_collocate_density.F:1487

Do you know what does it mean?
Do you know if the TDDFT calculations with all-electron potentials are 
implemented in CP2K?  

Thanks in advance 
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