<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">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>
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