<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Rad,<DIV><BR class="khtml-block-placeholder"></DIV><DIV>Valery can for sure comment more deeply about the part he was mentioning with you.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Regarding the keyword:</DIV><DIV><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">So when I say "USE_LINEAR_FIT CG" does CP2K invoke those efficient</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">algorithms for energy calculations or it is diiferent way of setting</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">up the input.</FONT></P> </BLOCKQUOTE></DIV><BR></DIV><DIV>the answer is: NO. </DIV><DIV>USE_LINEAR_FIT_CG is only using a linear fit for the line search of the CG geometry-optimization algorithm.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Cheers</DIV><DIV>Teo</DIV><DIV><BR class="khtml-block-placeholder"></DIV></BODY></HTML>