Hi, You might want to increase the emax in case.int file.
Hope this helps. On Fri, Sep 29, 2017 at 10:34 PM, delamora <delam...@unam.mx> wrote: > I calculated ZnO in the Zinc blende structure > FCC > A=B=C=4.6A > Zn: 0,0,0 > O: 1/4,1/4,1/4 > And when I am calculating DOS I get a plot that stops at 3eV which is in > the gap > In case.in1c I increased the bottom numbers: > "de" 1.5 => 15.5 > "nband" 20 => 30 > and I do not see any improvement in the DOS plot > > Pablo > > > _______________________________________________ > 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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