Grand Canonical DFT set up

[Mauro Gascon]

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

[Frederick Stein]

Dear Mauro,

You need the current release 2026.2. There, you will also find example input files (https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-gcscf/Li_gcscf.inp).

HTH,

Frederick