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<DIV><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">Dear
Wien2k users,</SPAN></FONT></DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN
style="FONT-SIZE: 11pt"></SPAN></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">I try
to obtain the spatial electron density distribution for a
separate energy region of valence electrons by "x lapw2
-all</SPAN></FONT><FONT face="Times New Roman" size=2><SPAN
style="FONT-SIZE: 11pt"><o:p> Emin Emax".</o:p></SPAN></FONT></DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt"><o:p>This
command changes the Fermi energy in case.scf2 on the new one equal to Emax. What
does it means from the physical point of view?</o:p></SPAN></FONT></DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN
style="FONT-SIZE: 11pt"></SPAN></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt">My second
question is why the electron density is not zero for the unoccupied states if
Emin > the Fermi energy in "x lapw2 -all<FONT face="Times New Roman"
size=2><SPAN style="FONT-SIZE: 11pt"><o:p> Emin
Emax"?</o:p></SPAN></FONT></SPAN></FONT></DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt"><FONT
face="Times New Roman" size=2><SPAN
style="FONT-SIZE: 11pt"><o:p></o:p></SPAN></FONT></SPAN></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt"><FONT
face="Times New Roman" size=2><SPAN style="FONT-SIZE: 11pt"><o:p>Or, by other
words, can anybody explain me how does the flag -all in "x lapw2"
work?</o:p></SPAN></FONT></SPAN></FONT></DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN
style="FONT-SIZE: 11pt"></SPAN></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN
style="FONT-SIZE: 11pt"></SPAN></FONT><FONT face="Times New Roman" size=2><SPAN
style="FONT-SIZE: 11pt">Thanks in advance,</SPAN></FONT></DIV>
<DIV><FONT face="Times New Roman" size=2><SPAN
style="FONT-SIZE: 11pt">
Oleg
Artamonov.</SPAN></FONT></DIV></BODY></HTML>