<div dir="ltr"><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/245d5edb6933ff97beca2417dcb709fd99e42384.png?u=1216388"><div class="gmail_default" style="font-family:georgia,serif;font-size:large">Dear Travis</div><div class="gmail_default" style="font-family:georgia,serif;font-size:large">Thanks for your help.</div><div class="gmail_default" style="font-family:georgia,serif;font-size:large">Bests</div><br><div class="mt-signature"> <table border="0" cellpadding="8" cellspacing="0" style="user-select: none;"> <tbody><tr> <td> <a href="https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&" class="" style="text-decoration:none"> <img src="https://s3.amazonaws.com/mailtrack-signature/sender_notified.gif" alt="Mailtrack" class="" width="32" height="32"> </a> </td> <td> <span style="color:#777">Sender notified by</span> <br> <a href="https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&" class="mt-install" style="color:#4374f7">Mailtrack</a> <span style="color:transparent;font-size:0">05/22/19, 12:15:32 PM</span> </td> <td> </td> </tr> </tbody></table> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 21, 2019 at 8:08 PM Travis <<a href="mailto:polla...@gmail.com">polla...@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">When running DFT, you don't need CP2K to generate a topology file. Add the bit in bold to your input file in &TOPOLOGY.<br><div><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px" class="gmail-m_4396097727037078242prettyprint"><code class="gmail-m_4396097727037078242prettyprint"><div class="gmail-m_4396097727037078242subprettyprint"><span style="color:rgb(0,0,0)" class="gmail-m_4396097727037078242styled-by-prettify"> </span><span style="color:rgb(102,102,0)" class="gmail-m_4396097727037078242styled-by-prettify">&</span><span style="color:rgb(0,0,0)" class="gmail-m_4396097727037078242styled-by-prettify">TOPOLOGY<br> COORD_FILE_FORMAT XYZ<br> COORD_FILE_NAME foo</span><span style="color:rgb(102,102,0)" class="gmail-m_4396097727037078242styled-by-prettify">.</span><span style="color:rgb(0,0,0)" class="gmail-m_4396097727037078242styled-by-prettify">xyz<br> </span><b><span style="color:rgb(0,0,0)" class="gmail-m_4396097727037078242styled-by-prettify">CONN_FILE_FORMAT off</span></b><span style="color:rgb(0,0,0)" class="gmail-m_4396097727037078242styled-by-prettify"><br> </span><span style="color:rgb(102,102,0)" class="gmail-m_4396097727037078242styled-by-prettify">&</span><span style="color:rgb(0,0,0)" class="gmail-m_4396097727037078242styled-by-prettify">CENTER_COORDINATES<br> </span><span style="color:rgb(102,102,0)" class="gmail-m_4396097727037078242styled-by-prettify">&</span><span style="color:rgb(0,0,136)" class="gmail-m_4396097727037078242styled-by-prettify">END</span><span style="color:rgb(0,0,0)" class="gmail-m_4396097727037078242styled-by-prettify"> CENTER_COORDINATES<br> </span><span style="color:rgb(102,102,0)" class="gmail-m_4396097727037078242styled-by-prettify">&</span><span style="color:rgb(0,0,136)" class="gmail-m_4396097727037078242styled-by-prettify">END</span><span style="color:rgb(0,0,0)" class="gmail-m_4396097727037078242styled-by-prettify"> TOPOLOGY<br></span></div></code></div><br><br></div>On Tuesday, May 21, 2019 at 7:26:47 AM UTC-3, Mozhdeh wrote:<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">here is my input and output files</div></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 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="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/aeae7980-4250-4274-88a1-59b3c7fa3b16%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/aeae7980-4250-4274-88a1-59b3c7fa3b16%40googlegroups.com</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr">Mozhdeh Mohammapour<div>PhD, Physical Chemistry</div><div>Chemistry and chemical engineering research center of Iran</div></div></div></div></div>