<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; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify">  </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">TOPOLOGY<br>   COORD_FILE_FORMAT XYZ<br>   COORD_FILE_NAME foo</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">xyz<br>   </span><b><span style="color: #000;" class="styled-by-prettify">CONN_FILE_FORMAT off</span></b><span style="color: #000;" class="styled-by-prettify"><br>   </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">CENTER_COORDINATES<br>   </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> CENTER_COORDINATES<br>  </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-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: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">here is my input and output files</div></blockquote></div>