<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><BR><DIV><DIV>Le 5 avr. 07 à 20:26, Peter Blaha a écrit :</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">Dear Gilles,</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">You should check your calculation!</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">The warning is because some components of the force (:FSU or :FVA) are<SPAN class="Apple-converted-space"> </SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">nonzero, although they should be zero. mixer then corrects it and FTOT,<SPAN class="Apple-converted-space"> </SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">FGL look ok.</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">Also your optimized struct files is not ok. Look at your positions! They<SPAN class="Apple-converted-space"> </SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">should be exactly 1/3 or 2/3 , but they are not ! These wrong<SPAN class="Apple-converted-space"> </SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">(inaccurate) positions lead to the force warnings.</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; "><BR></DIV> </BLOCKQUOTE></DIV><BR><DIV>Dear Peter,</DIV><DIV>Thanks I didn't noticed the other coordinates. I try to trace back where this behavior comes from but I have not found. It seems already wrong in the initial file. </DIV><DIV>Gilles</DIV><DIV><BR class="khtml-block-placeholder"></DIV></BODY></HTML>