<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:14pt"><div><span>Dear Sir</span></div><div style="color: rgb(0, 0, 0); font-size: 19.09090805053711px; font-family: 'Courier New', courier, monaco, monospace, sans-serif; font-style: normal; background-color: transparent;"><span>Thanks a lot for your kind reply.</span></div><div style="color: rgb(0, 0, 0); font-size: 19.09090805053711px; font-family: 'Courier New', courier, monaco, monospace, sans-serif; font-style: normal; background-color: transparent;"><span>with regards</span></div><div style="color: rgb(0, 0, 0); font-size: 19.09090805053711px; font-family: 'Courier New', courier, monaco, monospace, sans-serif; font-style: normal; background-color: transparent;"><span>sikander</span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: 'Courier New',
courier, monaco, monospace, sans-serif; font-size: 14pt;"> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> On Wednesday, May 28, 2014 4:38 PM, Stefaan Cottenier <Stefaan.Cottenier@UGent.be> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><br clear="none">> I am doing the initialization, and got this problem<br clear="none"><br clear="none">The problem starts here:<div class="yqt0263524300" id="yqtfd50064"><br clear="none"><br clear="none">> LSTART ENDS<br clear="none">> 0.408u 0.000s 0:25.84 1.5% 0+0k 8+5248io 0pf+0w<br clear="none">> ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009<br clear="none">> nstop,iter,tets,test 28 1 9.999999939225290E-009<br clear="none">> You have to change your atomic configuration in Y10Si6O22N2O2.inst</div><br clear="none"><br
clear="none">Very likely you have an old case.inst lingering around that is not <br clear="none">compatible any longer with your case.struct. Remove case.inst, and run <br clear="none">init_lapw again.<br clear="none"><br clear="none">Stefaan<br clear="none"><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt0263524300"
id="yqtfd88335"><br clear="none"></div><br><br></div> </div> </div> </div> </div></body></html>