[Wien] charged cell in screened hybrid (YS-PBE0)

Martin Gmitra martin.gmitra at gmail.com
Fri Oct 11 20:41:29 CEST 2013

Dear Wien2k users,

I would like to perform charged cell calculations using YS-PBE0 hybrid
The lapw0 stoped with the message in case.output0_grr file:
"Charged cells AND E-tot decomposition not possible"

Is there a way to have charged cell calculations? The idea might be not correct,
but I would like to check self-interaction error i.e. plotting total
energy as a function
of charged cell for different portion of Hartree-Fock in order to get
straight lines
connecting N-1, N and N+1 cases (N is the number of valence electrons).
Could you please comment on the idea?

Best regards,
Martin Gmitra
Uni Regensburg

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