Why the average hartree potential? Shouldn't it be the total potential averaged in the median plane in-between the slabs?
Best Regards, Alexander Shaposhnikov On Wednesday 31 January 2007 21:14, Davide Ceresoli wrote: > Alexander Shaposhnikov wrote: > > I have tried several slab models and the first conduction band > > is still meaningless, i.e. much higher than it should be in real > > crystall. I have not tried to optimize the structures though. > > Have you subtracted the value of the vacuum level from the edge > of the conduction band? in a slab geometry the vacuum level is > given by the average hartree potential in the vacuum region, > in between the slab. > > HTH > > Davide > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
