were you ale to get the transition corresponding to your band gap?. On Sun, Sep 10, 2017 at 1:59 AM, Alexandru Georgescu <[email protected] > wrote:
> Hello, > > I am currently running into issues with the epsilon.x postprocessing code, > qe version: PWSCF v.6.1 (svn rev. 13369). Namely, I run an AFM NiO > calculation using pwscf.x. I use tetrahedra for occupations, and obtain an > antiferromagnetic insulator with a 2.5eV band gap. > > When I run epsilon.x with an input like: > > &inputpp > > outdir='./scratch' > > calculation='eps' > > prefix='NiOk' > > / > > &ENERGY_GRID > > smeartype='gauss' > > intersmear=0.10d0 > > intrasmear=0.10d0 > > wmax= 30.0d0 > > nw=7000 > > shift=0.0d0 > > / > > > The program gives me that: > > > Fermi energy [eV] is: 12.10491 > > The system is a metal... > > metalling system: redefining wmin = 0.001000 > > > > I've tried various smearings, including 0 for the two parameters and > consistently got this error. This leads for example to a failed ieps > calculation and wrong results for jdos. It seems to detect the Fermi level > correctly however even though it doesn't detect the band gap. > > > Alexandru > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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