[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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