[Wien] ISPLIT

[hazem salem]

Here is the plot attached


----- Original Message ----
From: hazem salem <salemhadihazem at yahoo.com>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, December 19, 2007 2:08:51 PM
Subject: [Wien] ISPLIT


 Dear all,
             I'm plotting the PDOS of TiO2. In order to get the eg and t2g bands of  Ti, i did the following:
1. used ISPILT=2 in the structure file
2. run lapw1 for a converged calculation
3. run lapw2 -qtl 
4. x tetra
So I modefied the case.int according to the case.qtl file.
But I couldn't see the splitting in the eg-t2g bands.
Can anybody help me to undertand.
I attach the PDOS plot of the eg-t2g bands
 
Thanks in advance
Hazem 
 
 
 



Looking for last minute shopping deals? Find them fast with Yahoo! Search.


      ____________________________________________________________________________________
Be a better friend, newshound, and 
know-it-all with Yahoo! Mobile.  Try it now.  http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20071219/f2c5b7ce/attachment.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TiO2-Tieg-t2g.zip
Type: application/x-zip-compressed
Size: 9950 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20071219/f2c5b7ce/utf-8qTiO2-Tieg-t2g.bin