<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto">Dear Alex,<div><br></div><div>What do you mean with higher precision? Decreasing the threshold of the self-consistent cycle (i.e. ‘conv_thr’ in the ‘ELECTRONS’ tag)?</div><div>In this case you can add in ‘ELECTRONS’ the flags:</div><div>startingpot=‘file’</div><div>startingwfc=‘file’</div><div><br></div><div>If you instead mean increasing the cutoff on wfc, I don’t think that you can restart, since the charge density and wfc are defined on a different grid.</div><div>On the other hand, if you just want to increase the kpoints grid, you can put just the first flag, and leave out the strartingwfc flag. That will work for sure (like doing an nscf). </div><div><br></div><div>Best wishes, </div><div>Lorenzo Bastonero</div><div><div dir="ltr"><br><blockquote type="cite">Il giorno 30 apr 2022, alle ore 22:08, Aleksandra Oranskaia <aleksandra.oranskaia@kaust.edu.sa> ha scritto:<br><br></blockquote></div><blockquote type="cite"><div dir="ltr"><div dir="ltr"><div>Hello dear users and developers of QE!</div><div><br></div><div>Can please somebody advise on how to restart the calculation when you successfully finish SCF calculation but want to re-run it with higher precision starting with the previously generated wavefunctions?</div><div><br></div><div>I tried restarting_mode = 'restart' but as I understand it works either for structural relaxations or non-complete SCF when max_sexonds was used. What am I missing?<br></div><div><br></div><div>Thank you!<br>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div>Best wishes,</div><div>Alex (<span style="border-collapse:separate;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px"><span style="text-align:-webkit-auto">she/her/hers),</span></span></div><div>phd candidate in chemical sciences<br>'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)<br><a href="https://cpms.kaust.edu.sa/" target="_blank">https://cpms.kaust.edu.sa/</a></div></div></div></div></div>
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