<div dir="ltr">I'll try it out Patrick.. So If I'll have to include K-points its better that I go with Diagonalisation procedure right...<div><br></div><div>Yours sincerely,</div><div>Hepsibah.C </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 10, 2019 at 12:37 AM Patrick Gono <<a href="mailto:patri...@gmail.com">patri...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Hepsibah,<div><br></div><div>If you are not using k-points, make sure that your results are converged with respect to the super-cell size. You can use the MULTIPLE_UNIT_CELL keywords in your &CELL and &TOPOLOGY sections.</div><div><br></div><div>As Ag2O is metallic under GGA functionals, you might eventually encounter some difficulties with the convergence when using OT. If you do, switch to KPOINTS instead.</div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono</div><div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 9, 2019 at 10:17 AM Hepsibahpriyadarshini C <<a href="mailto:heps...@srmist.edu.in" target="_blank">heps...@srmist.edu.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Which SCF method is best for studying Ag₂O.. I have this doubt since OT does'nt support K-Points though it converges faster. Can someone please clarify.<div><br></div><div><br></div><div><br></div><div>Regards</div><div>C.Hepsibah</div></div>

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