<div dir="ltr">Dear Marcella,<div><br></div><div>Thanks for your nice reply.</div><div>Have a nice day! </div><div></div><div><br></div><div>Best wishes,</div><div>Lang</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> 于2022年2月7日周一 11:10写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Dear Lang Li,<div><br></div><div>As the reported message states, certain features as the Print out of MO cubes files and the localisation of the MO are not available when you do calculations with k-points. </div><div>These are anyway only warnings, and do not affect the results of the electronic structure calculation.</div><div>Just remove the input sections related to these features to avoid receiving these warnings.</div><div><p> &PRINT</p>
<p> &MO_CUBES</p>
<p> .........</p>
<p> &END MO_CUBES</p>
<p> &END PRINT</p>
<br>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, February 7, 2022 at 3:35:57 AM UTC+1 <a href="mailto:lilan...@gmail.com" target="_blank">lilan...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Dear SIr/Madam,<div><br></div><div>Thanks for your attention in advance.</div><div>I plan to do cell_optimazation of Pt(111) bulk. But in my output, it reported: </div><div><br></div><div><p> *** WARNING in qs_scf_post_gpw.F:446 :: Print MO Cubes not implemented ***</p>
<p> *** for k-point calculations!! ***</p><p><br></p>
<p> *** WARNING in qs_scf_post_gpw.F:538 :: Localization and MO related ***</p>
<p> *** output not implemented for k-point calculations! ***</p><p><br></p>Please find the attached files below.<br>I will pleasure If you can give me any advice.<br><p>Best wishes,</p><p>Lang Li</p></div></blockquote></div>
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