[CP2K-user] [CP2K:17407] Restart calculation with charged box

[Rajorshi Chattopadhyay]

Hello all,

I am trying to restart  a simulation where the box has a net charge. I add
the following lines in the input file -

&EXT_RESTART

   RESTART_FILE_NAME Brine_500_IR_Bulk-1.restart

&END EXT_RESTART


FORCE_EVAL/DFT/CHARGE -1

FORCE_EVAL/DFT/SCF/SCF_GUESS RESTART

I find that this works for simulations where the net charge of the cell is
0. However, for charged cells, the calculation does not start.  Am I
missing something here ?

Thank you for your help/suggestions.
-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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