<P>Dear Stefaan,</P>

<P>How are you? back to home already? did you have a good conference at Beijing?</P>

<P>We are stilll revising the manuscript of ulexite, I am not sure how to interpret the DOS maps for ulexite, it willl be great if you can give us a brief paragraph about the interpretation of DOS maps when you are available.</P>

<P>Best wishes,</P>

<P>Bing</P>

&gt;&nbsp; &gt;&nbsp; &gt;&nbsp;&gt;&nbsp;Thanks&nbsp;for&nbsp;your&nbsp;reply.&nbsp;I'd&nbsp;like&nbsp;to&nbsp;integrate&nbsp;the&nbsp;density&nbsp;of&nbsp;states&nbsp;to &gt;&nbsp;&gt;&nbsp;check&nbsp;if&nbsp;the&nbsp;charge&nbsp;on&nbsp;H&nbsp;atom&nbsp;is&nbsp;exactly&nbsp;1&nbsp;e^-&nbsp;.&nbsp;Is&nbsp;it&nbsp;possible&nbsp;in&nbsp;WIEN2k? &gt;&nbsp; &gt;&nbsp;Have&nbsp;a&nbsp;look&nbsp;in&nbsp;case.outputtup/dn&nbsp;:&nbsp;next&nbsp;to&nbsp;the&nbsp;column&nbsp;with&nbsp;the&nbsp;DOS&nbsp; &gt;&nbsp;(exactly&nbsp;the&nbsp;same&nbsp;as&nbsp;the&nbsp;one&nbsp;you&nbsp;find&nbsp;in&nbsp;case.dos1up/dn),&nbsp;you'll&nbsp;find&nbsp; &gt;&nbsp;also&nbsp;a&nbsp;column&nbsp;with&nbsp;an&nbsp;accurately&nbsp;calculated&nbsp;integrated&nbsp;DOS.&nbsp;It&nbsp;will&nbsp;jump&nbsp; &gt;&nbsp;from&nbsp;zero&nbsp;to&nbsp;one&nbsp;at&nbsp;some&nbsp;place,&nbsp;even&nbsp;if&nbsp;the&nbsp;energy&nbsp;grid&nbsp;is&nbsp;too&nbsp;sparse&nbsp;to&nbsp;<!

 BR>&gt;&nbsp;capture&nbsp;the&nbsp;DOS-peak&nbsp;itself.<BR>&gt;&nbsp;<BR>&gt;&nbsp;Stefaan<BR>&gt;&nbsp;<BR>&gt;&nbsp;_______________________________________________<BR>&gt;&nbsp;Wien&nbsp;mailing&nbsp;list<BR>&gt;&nbsp;Wien@zeus.theochem.tuwien.ac.at<BR>&gt;&nbsp;http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></P><br><br><br>