[CP2K-user] [CP2K:18364] Slab dipole corrections for charged slabs

Nicklas Österbacka nicklas.osterbacka at gmail.com
Fri Jan 20 14:37:59 UTC 2023


Is it possible to correct for the dipole moment across charged slabs in 
CP2K, i.e., cases where CHARGE is non-zero? Bengtsson's 1999 paper, which 
the SURFACE_DIPOLE_CORRECTION setting in CP2K refers to, makes no mention 
of systems exhibiting a net charge. Converging calculations with the 
setting turned on seems near-impossible for the (admittedly rather few) 
charged systems I have tried, so I am unsure if the methodology is 
applicable to these cases!

All the best,

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