Charged crystal

Samuel Andermatt samuel.a... at student.ethz.ch
Mon Dec 15 14:20:21 CET 2014


You will probably also have to use the LSD keyword, because your number of 
spins becomes uneven.
Negative values are ok.
I think it will only be one charge, but you can verify it by simply trying 
it out. CP2K outputs the total number of electrons.
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