[Pw_forum] Issues running epsilon.x

[Manu Hegde]

were you ale to get the transition corresponding to your band gap?.

On Sun, Sep 10, 2017 at 1:59 AM, Alexandru Georgescu <alexandrub53 at gmail.com
> 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
>
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