[CP2K-user] [CP2K:22329] Re: Grand Canonical DFT set up

[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

Mauro Gascon schrieb am Donnerstag, 16. Juli 2026 um 09:38:03 UTC+2:

> 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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