[CP2K-user] SCF convergence issue while restarting QMMM

[Rahul Verma]

Hi,
   I am trying to do a QM/MM simulation, while doing so I came across with 
the problem of restarting my calculation. When I restarted with the 
previous position the SCF does not converged. Although if I make 
RESTART_POS=FALSE everything works fine except it takes starting structure 
as initial input structure. 

Here is the restart section of my input file..

&EXT_RESTART
  RESTART_FILE_NAME ../dyn-qmmm-1.restart
  RESTART_POS TRUE
  RESTART_VEL TRUE
  RESTART_COUNTERS TRUE
&END EXT_RESTART

I am using CP2K version 7.1.

Thanks & Regards
Rahul Verma
Department of Chemistry
IIT Kanpur
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