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<DIV><FONT face=宋体 size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">Dear
WIEN2k Developers and Users,</SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体"> </SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体"> I find
that after save_lapw my GGA+U calculation and </SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">initso_lapw for GGA+U+SO calculation,
the non-equivalant atoms </SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">would
</SPAN></FONT><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">increase from 17 to 19, so the 3d
atom on which the U is </SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">added now labbled as 19, not 17 as
that </SPAN></FONT><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">in the former GGA+U
</SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">calculation. And I noticed
that case.clmsum and case.clmup(dn) </SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">was
adapted to have 19 ATOM NUMBER, </SPAN></FONT><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">but the case.dmatup(dn) file
</SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">is not
adapted and looks like "17 atom density matrix" though in </SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">the
case.inorb it is changed from "17 1 2" to "19 1 2". This would
</SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">cause
error in "x orb -up/dn" calculation reporting the message as</SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体"> "Conflict in atom indexes:
iatom 19 ne
jatom 17"
</SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">in the
case.outputorbup(dn).</SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体"> So
would it be OK if I change "17 atom density matrix" to </SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">"19
atom density matrix" manually? </SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体"> Thank
you! </SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体"></SPAN></FONT> </DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">Yours,</SPAN></FONT></DIV>
<DIV><FONT face=宋体 size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体">Hongming
Weng </DIV></SPAN></FONT></BODY></HTML>