<html>The nscf was the sollution,<br /><br />Thank you very much Stefano<br /><br />Antoine Jay<br /><br />On Wednesday, August 15, 2018 21:09 CEST, Stefano Baroni <baroni@sissa.it> wrote:<br /><br /><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div>On 15 Aug 2018, at 19:26, JAY Antoine <<a href="mailto:Antoine.JAY@isae-supaero.fr">Antoine.JAY@isae-supaero.fr</a>> wrote:<blockquote type="cite"> <div>Dear all,<br />I'm performing a charge +2 supercell calculation for a silicon divacancy.<br />The highest occupied and lowest unoccupied electronic states are very close:<br />6.1233 and 6.1405 so that I have to use a smearing for the scf calculation.<br /><br />Now I need to obtain the wfc and electronic states without smearing.<br /><br />What do you suggest to me?<br /><br />I already try all the possible combinations of the following parameters:<br />mixing_mode, mixing_beta, startingwfc.</div></blockquote><div> </div>Why not doing a simple non-selfconsistent calculation?</div><div> </div><div>SB</div> <div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><span style="font-size: 12px;">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><div style="margin: 0px;"><font class="Apple-style-span"><span style="font-size: 12px;">Stefano Baroni - Trieste — </span><a style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" href="http://stefano.baroni.me">http://stefano.baroni.me</a><span style="font-size: 12px;"> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"> </div></div></div></div></div></div></div></div></div></div><br class="Apple-interchange-newline" /> </div><br /><br /><br /> </html>