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
