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

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Wed Oct 16 09:57:54 CEST 2013


Because of the way some loops are constructed it is not possible to
calculate :EXC (exchange-correlation energy) or :AEXSL (exchange-only for
hybrid multiplied by alpha (lapw0 -grr)) when the cell is charged.
Some changes (not extensive) in the code would be necessary. In general it
would be obviously better to have the possibility to run charged cell with
hybrid. I will think about it.

Concerning total energy versus N, in this article it is mentioned (if 
I'm not wrong) that for solids also semilocal functionals show piecewise

F. Tran

On Fri, 11 Oct 2013, Martin Gmitra wrote:

> Dear Wien2k users,
> I would like to perform charged cell calculations using YS-PBE0 hybrid
> functional.
> 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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