RT_propagation fails with hybrids

Ivan Infante iinf... at gmail.com
Fri Apr 20 14:19:27 UTC 2018

Dear developers, 

   I am trying to use real time propagation with HSE06 hybrid functional 
and ADMM (purification NONE) as I understand this combination should work. 
The behavior is however quite strange. 
The total energy from the SCF run is: -991.47346020138787
But as soon as the RTP module starts, in the first iteration, I get:   

Information at iteration step:           1
  Total electronic density (r-space):        -492.0000000259       
  Total energy:                                              
  Energy difference to initial state:                          

The total energy fell of about 200 Hartrees. With GGA/PBE functional the 
total energies are the same. 
I have also tried a few combinations of propagators and algorithms for the 
rtp, but I get the same problem. 

I was wondering if you have any clues (it looks like a bug) and if this 
problem was fixed already. Unfortunately, I can only work with the 3.0  and 
4.1 versions of cp2k. 

Thanks in advance for your answer, 


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