<div dir="ltr"><div class="gmail_default" style="font-size:large">Hello,</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I am trying to use the hp.x module to get self-consistent U for some systems. It works pretty well when I use PBE, however crashes with the following error while using SCAN with libxc-4.3.4-</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 #   3<br>      kpoint   1 hp_solve_linear_system: root not converged, thresh <        NaN<br>      kpoint   2 hp_solve_linear_system: root not converged, thresh <        NaN<br>      kpoint   3 hp_solve_linear_system: root not converged, thresh <        NaN<br>      kpoint   4 hp_solve_linear_system: root not converged, thresh <        NaN<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine broyden (1):<br>     factorization</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Any idea how to solve this? <br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Thanks,</div><div class="gmail_default" style="font-size:large">Abhirup<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>