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 lilan...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid 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>
<p></p>
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