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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-FAMILY: Arial"><FONT size=3>Dear wien2k users<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></P>
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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-FAMILY: Arial"><FONT size=3>My questions is about EFG unit:<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-FAMILY: Arial"><FONT size=3>According to <B><I>“analysis of an electric field gradient: the EFG switch in lapw2 ,october12,2000”,</I></B> some outputs of EFG switch, for example the different orbital contributions like (s-d, p-p, d-d) in <B><I>case.output2</I></B> file comes in <B>atomic units</B> which should be converted to <B>metric units</B> such as (<B>volt) per (meter^2)</B> by the factor:<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-FAMILY: Arial"><FONT size=3>1 a.u. = <SPAN style="COLOR: black">9.71736182e+21 </SPAN>(volt / meter^2)<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-FAMILY: Arial"><FONT size=3>When I use this conversion my results do not seem logical at all .However I guess, maybe, in the <STRONG>last version of wien2k</STRONG> (which I use) all the units in EFG switch outputs such as <B><I>case.output2</I></B> and <B><I>case.scf</I></B> comes in (volt / meter^2) <STRONG>NOT</STRONG> a.u.? Am I right? What is your idea about this problem?</FONT></SPAN></P>
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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: justify"><SPAN style="FONT-FAMILY: Arial"><FONT size=3>Best Regards<o:p></o:p></FONT></SPAN></P>
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