<div dir="ltr">Hello,<div><br></div><div>I am currently running into issues with the epsilon.x postprocessing code, qe version: <span class="inbox-inbox-Apple-converted-space">  </span>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. </div>





<div><br></div><div>When I run epsilon.x with an input like:</div><div><br></div><div>





<p class="inbox-inbox-p1"><span class="inbox-inbox-s1">&inputpp<span class="inbox-inbox-Apple-converted-space">           </span></span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1">outdir='./scratch'</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1">calculation='eps'</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1">prefix='NiOk'</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1">/</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1">&ENERGY_GRID</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><span class="inbox-inbox-Apple-converted-space"> </span>smeartype='gauss'</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><span class="inbox-inbox-Apple-converted-space"> </span>intersmear=0.10d0</span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"> intrasmear=0.10d0</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><span class="inbox-inbox-Apple-converted-space"> </span>wmax= 30.0d0</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><span class="inbox-inbox-Apple-converted-space"> </span>nw=7000</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><span class="inbox-inbox-Apple-converted-space"> </span>shift=0.0d0</span></p>
<p class="inbox-inbox-p1"><span class="inbox-inbox-s1">/</span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><br></span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"> The program gives me that:</span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><br></span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><span class="inbox-inbox-Apple-converted-space">     </span>Fermi energy [eV] is: 12.10491</span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><span class="inbox-inbox-Apple-converted-space">     </span>The system is a metal...</span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1">







</span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><span class="inbox-inbox-Apple-converted-space">     </span>metalling system: redefining wmin = <span class="inbox-inbox-Apple-converted-space">    </span>0.001000</span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><br></span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><br></span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1">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.</span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1"><br></span></p><p class="inbox-inbox-p1"><span class="inbox-inbox-s1">Alexandru</span></p></div></div>