[CP2K-user] PERIODIC_EFIELD does not work with Mixing

M. Brehm brehmin... at gmail.com
Wed Dec 12 09:04:30 UTC 2018

@Anton: Thanks for citing this part of the manual, I was missing this. Then 
it is not even a bug, but simply a non-feature...

I tried to compute semiconducting or metallic systems many times with OT, 
but in most cases I did not have success (even with PRECONDITIONER FULL_ALL 
together with ENERGY_GAP 0.001 and LINE_SEARCH GOLD). In these cases, I 
believe one won't be able to do it without smearing...

@Juerg: Thanks for having a look. After you mentioned it, I now do remember 
that the Berry phase formalism only works with fully occupied/unoccupied 
MOs. That's a pity. Then it probably won't be possible to compute systems 
with metallic regions with &PERIODIC_EFIELD (even if the metallic region is 
non-periodic, such as a solvated cluster). I assume one would have to use 
the non-periodic &EFIELD then...

Best regards,
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