[CP2K-user] [CP2K:12036] TDDFPT

[hut... at chem.uzh.ch]

Hi

the GAPW option is currently not working with TDDFT.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "ALEKOS SEGALINA" 
Sent by: cp... at googlegroups.com
Date: 08/05/2019 06:20PM
Subject: [CP2K:12036] TDDFPT

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   
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/c0b44484-4148-46f8-92c1-a5010d90632a%40googlegroups.com.