[CP2K-user] non-integer (fractional) charge

Katharina Doblhoff-Dier kdob... at gmail.com
Tue Feb 5 17:25:06 UTC 2019

Dear developers,
When treating metals under an applied potential, it is a "common" trick to 
simulate a charged system with fractional charges. The counter-charges can 
be "taken care of" by continuum models or simply a homogeneous background.
So far, cp2k only accepts integer charges although fractional orbital 
charges are already taken care of when using smearing. Could you give an 
estimate on how involved it might be to change this? i.e. would this 
basically mean adjusting the routine to find the Fermi energy or would this 
be a large assault on the code? In other words: Is it realistic to code 
this within a reasonable time frame?

Thank you and best regards,
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