Hi, 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
linearity: http://dx.doi.org/10.1103/PhysRevLett.100.146401 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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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