<div dir="ltr"><div>Dear Wanlu,</div><div><br></div><div>Now you are using PBE correlation + PBE exchange (due to the PBE functional specified), and on top of that the RPBE exchange.</div><div><br></div><div>Use instead:</div><div> &XC<br> &XC_FUNCTIONAL<span class="gmail-im"><br> &LIBXC<br> FUNCTIONAL GGA_X_RPBE<br> &END LIBXC</span></div><div><span class="gmail-im"> &LIBXC<br> FUNCTIONAL GGA_C_PBE<br> &END LIBXC</span></div><div><span class="gmail-im"> &END XC_FUNCTIONAL<br> &XC_GRID<br> XC_DERIV NN50_SMOOTH<br> &END XC_GRID<br> &END XC</span></div><div><span class="gmail-im"><br></span></div><div><span class="gmail-im">Yours sincerely,</span></div><div><span class="gmail-im">Patrick Gono<br></span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Nov 28, 2019 at 11:15 PM Wan-Lu Li <<a href="mailto:wanlu...@gmail.com">wanlu...@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 Thomas,<div>Thanks a lot. </div><div>Now is it OK for the settings in XC part? Like:</div> &XC<br> &XC_FUNCTIONAL PBE<br> &LIBXC<br> FUNCTIONAL GGA_X_RPBE<br> &END LIBXC<br> &END XC_FUNCTIONAL<br> &XC_GRID<br> XC_DERIV NN50_SMOOTH<br> &END XC_GRID<br> &END XC<br><div> </div><div>I still found that the optimized structural parameters are unreasonable, such as a simple molecule CO (the bond length is calculated only to be 0.97 angstrom)</div><div><br></div><div>Best,</div><div>Wanlu</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Thomas Kühne <<a href="mailto:tku...@gmail.com" target="_blank">tku...@gmail.com</a>> 于2019年11月28日周四上午1:44写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/40333FCB-4061-4F6A-B501-A03D1085BC3A%40gmail.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/40333FCB-4061-4F6A-B501-A03D1085BC3A%40gmail.com</a>.<br> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CA%2BSPXOhP3KAsoOHnxzFUFdf7TyQjDBzBc%3DEKpCKa4dhR4mY2Qw%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CA%2BSPXOhP3KAsoOHnxzFUFdf7TyQjDBzBc%3DEKpCKa4dhR4mY2Qw%40mail.gmail.com</a>.<br> </blockquote></div>