<div dir="ltr"><div class="gmail_default" style="font-size:large">Hello, <br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I am trying to compute Hubbard U using hp.x for Cerium, however, it seems that after few iterations the code stopped with the following message:</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">     atom #  1   q point #   1   iter # 395<br>      Fermi energy shift (Ry) = -0.5530E+01 -0.2375E-07<br><br>      WARNING: The Fermi energy shift is too big!<br>      This may happen in two cases:<br>      1. The DOS at the Fermi level is too small:<br>         DOS(E_Fermi) =    0.1303E+04<br>         This means that most likely the system has a gap,<br>         and hence it should NOT be treated as a metal<br>         (otherwise numerical instabilities will appear).<br>      2. Numerical instabilities due to too low cutoff<br>         for hard pseudopotentials.<br><br>      Stopping...</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Any help would be appreciated. <br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Best,</div><div class="gmail_default" style="font-size:large">Abhirup<br></div><div class="gmail_default" style="font-size:large"><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr" style="margin:0px;padding:0px;border:0px none;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394">----------------------------------------------------------------------------------------------</font></span></span></div><div dir="ltr" style="margin:0px;padding:0px;border:0px none;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline">Abhirup Patra</span><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"></span></span><br><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline">Postdoctoral Research Fellow</span><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span></font><div style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"></span><span>Department of Chemistry</span><br></font></div><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span></font><div style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;border-color:initial;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline">University of Pennsylvania</span></font></div></div></div></div></div></div></div></div>