<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:14pt"><DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">Here is the plot attached<BR><BR>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">----- Original Message ----<BR>From: hazem salem <salemhadihazem@yahoo.com><BR>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><BR>Sent: Wednesday, December 19, 2007 2:08:51 PM<BR>Subject: [Wien] ISPLIT<BR><BR>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif"> Dear all,</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif"> I'm plotting the PDOS of TiO2. In order to get the eg and t2g bands of Ti, i did the following:</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">1. used ISPILT=2 in the structure file</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">2. run lapw1 for a converged calculation</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">3. run lapw2 -qtl </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">4. x tetra</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">So I modefied the <A href="http://case.int/" target=_blank>case.int</A> according to the case.qtl file.</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">But I couldn't see the splitting in the eg-t2g bands.</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">Can anybody help me to undertand.</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">I attach the PDOS plot of the eg-t2g bands</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">Thanks in advance</DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif">Hazem </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif"> </DIV>
<DIV style="FONT-SIZE: 14pt; FONT-FAMILY: times new roman, new york, times, serif"> </DIV></DIV><BR>
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