<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
Sure Erick!<div><br class="webkit-block-placeholder"></div><div>This is a general rule.. you get several files because the files are marked with the iteration levels of the SCF(MD or GEO_OPT, and possibly others)..</div><div>The way to get all in one single file is to specify in the print_key section (the section controlling the print of the WANNIER CENTERS) that</div><div>you want more iteration levels in COMMON for the file name (i.e. don't trace the full index of the iteration levels).</div><div>The keyword to specify is:</div><div><br class="webkit-block-placeholder"></div><div>COMMON_ITERATION_LEVELS 3</div><div><br class="webkit-block-placeholder"></div><div>where 3 says that you don't keep track of the 3 inner iteration levels..</div><div>In your case 1 should be enough to get all in 1 single file.. anyway specifying a number larger than the maximum number of iteration levels you have when doing the IO is not harmful.. it just takes the maximum number of iteration levels.</div><div><br class="webkit-block-placeholder"></div><div>Keep in mind that the structure of the iteration levels is the following:</div><div><br class="webkit-block-placeholder"></div><div>__ROOT__</div><div> |</div><div> MD</div><div> |</div><div> SCF</div><div> |</div><div> GEO</div><div> |</div><div> SCF</div><div><br class="webkit-block-placeholder"></div><div>(There are of course also others..)</div><div><br class="webkit-block-placeholder"></div><div>The root iteration level is a global one that during "standard" runs has always a value of 1 (and this is the responsible for the first 1 you see in most of the file names).</div><div>Then you may have an iteration level for MD or GEO_OPT (depends what kind of run you do) and then the iteration level</div><div>for SCF. In your case the WANNIER centers are printed when the SCF is completed (so no iteration levels for SCF). </div><div>This means that your filenames have only two integers: <filename>-1_MD. and you get a different file for each MD step.</div><div><br class="webkit-block-placeholder"></div><div>Using COMMON_ITERATION_LEVELS 1 makes the filename only with the iteration level <filename>-1.</div><div><br class="webkit-block-placeholder"></div><div>Hope this helps to makes things a little bit more clear! ;-)</div><div>Ciao!</div><div>Teo</div><div><br></div><div><br class="webkit-block-placeholder"></div><div><div><div>On 31 Jan 2008, at 21:01, Eric Shamay wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Can anyone let me know what keyword</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">I need to print to a single file?</font></p> </blockquote></div><br></div></body></html>