[CP2K-user] [CP2K:16297] Fixed band occupations during SCF

[Nicholas Winner]

I am trying to mimic a technique shown in the literature with other codes.

Given bands in VB and CB, and an in-gap state with N electrons, an ionized 
state can be simulated without the need for a charged supercell by taking 
some n < N electrons from the in gap state and moving them to LUMO. A 
similar procedure can be performed for VB and holes.

I'd like to be able to do this in CP2K so I can try this using OT+ADMM of 
hybrid calculations. This is quite straight forward in many codes, but CP2K 
may have some difficulties with it according to what I've seen on here.

There was another conversation a few years ago regarding 
this: https://groups.google.com/g/cp2k/c/WV2VqCd1z9Q/m/JX7OgUmQCgAJ

But I am unable to follow some of the discussion, and the last message 
refers to some FORTRAN code that I assume is supposed to be inserted into 
CP2K source somewhere.

Could anyone shed some light on this?

Thanks
Nick

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