[CP2K-user] [CP2K:22327] Grand Canonical DFT set up

'Mauro Gascon' via cp2k cp2k at googlegroups.com
Wed Jul 15 16:35:23 UTC 2026


Dear all,

I’m attempting to set up a grand canonical DFT (GC-DFT) calculation for a 
gold slab system. According to the manual, I need to activate the sections 
for FORCE_EVAL/DFT/SCF/GCE and FORCE_EVAL/DFT/PLANAR_COUNTER_CHARGE. 
However, I haven’t been able to locate an input file in cp2k/tests/QS that 
includes any of these sections. Could you kindly provide a sample input 
file for a general GC-DFT calculation within CP2K?

Thanks,
Mauro

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