<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><SPAN class="Apple-style-span">I have looked at SRC_lapw0/efg.f code and learned much. I now see that the first column at top is angular momentum spherical coordinates (for V(LM), as Dr. Cottenier reports), in the middle we have "local rotation matrix" and diagonalized tensor and finally on the bottom are the eigenvectors (as discussed in the Jalali-Blaha emails)<FONT class="Apple-style-span" face="Courier" size="3"><SPAN class="Apple-style-span" style="font-size: 13px;">.</SPAN></FONT></SPAN><DIV><SPAN class="Apple-style-span"><FONT class="Apple-style-span" face="Courier" size="3"><SPAN class="Apple-style-span" style="font-size: 13px;"></SPAN></FONT><DIV><DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>What I still don't understand is:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>(A) What type of transformation is used to go from the spherical representation to the middle-left tensor.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I do understand that the following takes us from spherical to the tensor:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>V22-V20/SqRt(3) V22M V21</DIV><DIV>V22M -V22-V20/SqRt(3) V21M</DIV><DIV>V21 V21M 2*V20/SqRt(3)</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I don't quite see where this came from, nor do I see what space this will transform into (it isn't second rank irreducible tensor representation, is it?).</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>(B) There is a second column after the spherical representation, the "SRF" column. I don't quite understand what this is (also, what does SRF stand for?).</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Thanks,</DIV><DIV>Travis</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>On Aug 26, 2005, at 12:49 PM, Travis Sefzik wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">When the EFG is reported, exactly what frame is this in (ie, cartesian, crystal??).</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Below is the out put from one of my calculations:</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">-------------------------------------------------------------------------------------------</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>ATOMNUMBER= 11 O<SPAN class="Apple-converted-space"> </SPAN>VCOUL-ZERO = -0.10629E+01</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">:EFG011:<SPAN class="Apple-converted-space"> </SPAN>EFG <SPAN class="Apple-converted-space"> </SPAN>= <SPAN class="Apple-converted-space"> </SPAN>-14.63386 <SPAN class="Apple-converted-space"> </SPAN>*10**21<SPAN class="Apple-converted-space"> </SPAN>V / m**2</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>V20<SPAN class="Apple-converted-space"> </SPAN>TOT/SRF= <SPAN class="Apple-converted-space"> </SPAN>8.89696 <SPAN class="Apple-converted-space"> </SPAN>0.90340</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>V22<SPAN class="Apple-converted-space"> </SPAN>TOT/SRF= <SPAN class="Apple-converted-space"> </SPAN>1.89610 <SPAN class="Apple-converted-space"> </SPAN>0.13598</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>V22M TOT/SRF= <SPAN class="Apple-converted-space"> </SPAN>5.83815 <SPAN class="Apple-converted-space"> </SPAN>1.15771</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>V21<SPAN class="Apple-converted-space"> </SPAN>TOT/SRF=<SPAN class="Apple-converted-space"> </SPAN>-3.09047 <SPAN class="Apple-converted-space"> </SPAN>0.13162</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>V21M TOT/SRF= <SPAN class="Apple-converted-space"> </SPAN>8.94946 <SPAN class="Apple-converted-space"> </SPAN>1.47498</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>-3.24056<SPAN class="Apple-converted-space"> </SPAN>5.83815 <SPAN class="Apple-converted-space"> </SPAN>-3.09047<SPAN class="Apple-converted-space"> </SPAN>0.54444<SPAN class="Apple-converted-space"> </SPAN>0.00000<SPAN class="Apple-converted-space"> </SPAN>0.00000</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>5.83815 <SPAN class="Apple-converted-space"> </SPAN>-7.03277<SPAN class="Apple-converted-space"> </SPAN>8.94946<SPAN class="Apple-converted-space"> </SPAN>0.00000<SPAN class="Apple-converted-space"> </SPAN>-14.63386<SPAN class="Apple-converted-space"> </SPAN>0.00000</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>-3.09047<SPAN class="Apple-converted-space"> </SPAN>8.94946 <SPAN class="Apple-converted-space"> </SPAN>10.27332<SPAN class="Apple-converted-space"> </SPAN>0.00000<SPAN class="Apple-converted-space"> </SPAN>0.00000 <SPAN class="Apple-converted-space"> </SPAN>14.08942</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>MAIN DIRECTIONS OF THE EFG <SPAN class="Apple-converted-space"> </SPAN>1.0000 -0.6311 -0.0392</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>0.5491<SPAN class="Apple-converted-space"> </SPAN>1.0000<SPAN class="Apple-converted-space"> </SPAN>0.4129</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>-0.1874 -0.4376<SPAN class="Apple-converted-space"> </SPAN>1.0000</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">-----------------------------------------------------------------------------------------------</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Can anybody confirm that:</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">The first block (at the top) is the EFG in spherical coordinates (what is the second column?),</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Middle block (matrix on the left) is a symmetric cartesian tensor,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Middle block (matrix on right) is a diagonalized cartesian tensor,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">The bottom matrix (main directions) I don't quite understand (and was hoping that somebody could clarify exactly what this was for me).</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">I ask this as I am trying to describe the EFG in cartesian space and am unsure if I need to transform the EFG from crystal to Cartesian space.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Thanks,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">-Travis</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">---</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Travis Sefzik</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Chemistry Department</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">The Ohio State University</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">100 W. 18th Ave.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Columbus, OH 43210</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">phone: (614) 292-8064</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">fax: (614) 292-0559</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">email: <A href="mailto:tsefzik@chemistry.ohio-state.edu">tsefzik@chemistry.ohio-state.edu</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">home: <A href="http://www.chemistry.ohio-state.edu/~tsefzik">www.chemistry.ohio-state.edu/~tsefzik</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Wien mailing list</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><A href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A></DIV> <BR class="Apple-interchange-newline"></BLOCKQUOTE></DIV><BR><DIV> <DIV>---</DIV> <DIV>Travis Sefzik</DIV> <DIV>Chemistry Department</DIV> <DIV>The Ohio State University</DIV> <DIV>100 W. 18th Ave.</DIV> <DIV>Columbus, OH 43210</DIV> <DIV><BR></DIV> <DIV>phone: (614) 292-8064</DIV> <DIV>fax: (614) 292-0559</DIV> <DIV>email: <A href="mailto:tsefzik@chemistry.ohio-state.edu">tsefzik@chemistry.ohio-state.edu</A></DIV> <DIV>home: <A href="http://www.chemistry.ohio-state.edu/~tsefzik">www.chemistry.ohio-state.edu/~tsefzik</A></DIV> </DIV><BR></DIV></SPAN><BR class="khtml-block-placeholder"></DIV></BODY></HTML>