<div dir="ltr">Hi<div><br></div><div>It could relate to the settings on NEL in &BS section, but without your input, I cannot say anything. Please also try the following settings. It is a little bit different from the previous one.Â </div><div><br></div><div>SL</div><div><br></div><div><div>Â Â &KIND Mn1</div><div>Â Â Â ELEMENT Â Â Â Mn</div><div>Â Â Â BASIS_SET Â Â DZVP-MOLOPT-SR-GTH</div><div>Â Â Â POTENTIAL Â Â GTH-BLYP-q15</div><div>Â Â Â &BS</div><div>Â Â Â Â &ALPHA</div><div>Â Â Â Â Â NEL Â Â Â Â -2 Â Â Â 3</div><div>Â Â Â Â Â L Â Â Â Â Â Â 0 Â Â Â 2</div><div>Â Â Â Â Â N Â Â Â Â Â 4 Â Â Â 3</div><div>Â Â Â Â &END</div><div>Â Â Â Â &BETA</div><div>Â Â Â Â Â NEL Â Â Â -2 Â Â Â -5</div><div>Â Â Â Â Â L Â Â Â Â Â 0 Â Â Â 2</div><div>Â Â Â Â Â N Â Â Â Â Â 4 Â Â Â 3</div><div>Â Â Â &END</div><div>Â Â &END</div><div>Â Â &END</div><div>Â Â &KIND Mn2</div><div>Â Â Â ELEMENT Â Â Â Mn</div><div>Â Â Â BASIS_SET Â Â DZVP-MOLOPT-SR-GTH</div><div>Â Â Â POTENTIAL Â Â GTH-BLYP-q15</div><div>Â Â Â &BS</div><div>Â Â Â Â &ALPHA</div><div>Â Â Â Â Â NEL Â Â Â -2 Â Â Â 1</div><div>Â Â Â Â Â L Â Â Â Â Â 0 Â Â Â 2</div><div>Â Â Â Â Â N Â Â Â Â Â 4 Â Â Â 3</div><div>Â Â Â Â &END</div><div>Â Â Â Â &BETA</div><div>Â Â Â Â Â NEL Â Â Â -2 Â Â -5</div><div>Â Â Â Â Â L Â Â Â Â Â 0 Â Â Â 2</div><div>Â Â Â Â Â N Â Â Â Â Â 4 Â Â Â 3</div><div>Â Â Â &END</div><div>Â Â &END</div><div>Â Â &END</div><div>Â Â &KIND Mn3</div><div>Â Â Â ELEMENT Â Â Â Mn</div><div>Â Â Â BASIS_SET Â Â DZVP-MOLOPT-SR-GTH</div><div>Â Â Â POTENTIAL Â Â GTH-BLYP-q15</div><div>Â Â Â &BS</div><div>Â Â Â Â Â &ALPHA</div><div>Â Â Â Â Â NEL Â Â Â Â Â -2 Â Â -5</div><div>Â Â Â Â Â L Â Â Â Â Â Â Â 0 Â Â Â 2</div><div>Â Â Â Â Â N Â Â Â Â Â Â Â 4 Â Â Â 3</div><div>Â Â Â Â &END</div><div>Â Â Â Â &BETA</div><div>Â Â Â Â Â NEL Â Â Â Â Â -2 Â Â Â Â 1</div><div>Â Â Â Â Â L Â Â Â Â Â Â Â 0 Â Â Â 2</div><div>Â Â Â Â Â N Â Â Â Â Â Â Â 4 Â Â Â 3</div><div>Â Â Â &END</div><div>Â Â &END</div><div>Â Â &END</div><div>Â Â &KIND Mn4</div><div>Â Â Â ELEMENT Â Â Â Mn</div><div>Â Â Â BASIS_SET Â Â DZVP-MOLOPT-SR-GTH</div><div>Â Â Â POTENTIAL Â Â GTH-BLYP-q15</div><div>Â Â Â &BS</div><div>Â Â Â Â &ALPHA</div><div>Â Â Â Â Â NEL Â Â Â -2 Â Â Â -5</div><div>Â Â Â Â Â L Â Â Â Â Â Â 0 Â Â Â 2</div><div>Â Â Â Â Â N Â Â Â Â Â 4 Â Â Â 3</div><div>Â Â Â Â &END</div><div>Â Â Â Â &BETA</div><div>Â Â Â Â Â NEL Â Â Â Â -2 Â Â Â Â 3</div><div>Â Â Â Â Â L Â Â Â Â Â Â 0 Â Â Â Â 2</div><div>Â Â Â Â Â N Â Â Â Â Â 4 Â Â Â Â 3</div><div>Â Â Â &ENDÂ </div><div>Â Â &END</div><div>Â Â &END</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 2 July 2015 at 16:24, Rizwan Nabi <span dir="ltr"><<a href="mailto:rizwan...@gmail.com" target="_blank">rizwan...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Â S LingÂ <div><br></div><div>I tried with the same option of BS section but I am getting some error in my output file as it does not print electron density, charges and energy. I do not know where the problem lies. Here I am attaching my output file generated. Please check it once.</div><div><br></div><div><br></div><div><br></div><div>Regards</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Rizwan</div></font></span></div><div class="HOEnZb"><div class="h5"> <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:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </div></div></blockquote></div><br></div>