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<DIV><FONT face=Verdana><FONT size=2>Dear prof. and users:<BR> I
have read the program in lapw2.F, when the MODUS1='EECE ', I can do the density
for select <BR>electron of atoms. And I read the program is
write:</FONT></FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana><FONT size=2>
IF(MODUS1.eq.'EECE ') then<BR>
read(5,*)natu
!EECE<BR> do
i=1,natu
!EECE<BR> read(5,*)jatu,nlatu
!EECE<BR>
enddo
!EECE<BR> endif</FONT></FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana><FONT size=2>the file 5 is case.in2, and I what to
calculated the d electron of Zn in ZnO, and write the <BR>case.in2
as:</FONT></FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana><FONT size=2>TOT
EECE
(TOT,FOR,QTL,EFG,FERMI)<BR>
-9.3 24.0 0.50
0.05
EMIN, NE, ESEPERMIN, ESEPER0<BR>TETRA
0.000
(GAUSS,ROOT,TEMP,TETRA,ALL eval)<BR>1<BR>1
2<BR> 0 0 4 0 4 4 6 0 6 4 8 0 8
4 8 8 10 0 10 4 10 8<BR> 0 0 4 0 4 4 6 0 6
4 8 0 8 4 8 8 10 0 10 4 10
8<BR> 20.
GMAX<BR>NOFILE FILE/NOFILE write
recprlist</FONT></FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana><FONT size=2>unfortunately, I can't do the dstart in the
init_lapw. <BR>what I want to know that how I can write the case.in2 when I want
to do the EECE? and what's <BR>the meaning of jatu and nlatu? how to set it in
the calculation.</FONT></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>Or, I should use another way???</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana><FONT size=2>Thanks!</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV align=left><FONT size=2>
<HR style="WIDTH: 122px; HEIGHT: 2px" SIZE=2>
</FONT></DIV>
<DIV><FONT color=#c0c0c0><FONT size=2>G.C.ZHOU</FONT></DIV>
<DIV><FONT size=2>2006-12-18</FONT></FONT></DIV></FONT></BODY></HTML>