[Wien] doped compound

[Anurag Chaudhry]

Hello,

I am a beginning user of WIEN2K and would like to know how to do a calculation of a doped compound.  The system is SrI2 doped with Eu.  I have the relaxed geometry (fixed cell volume) from ABINIT LSDA calculations (TM norm conserving pseudopotentials).  Eu2+  is substituted on an isovalent Sr2+ site. 

How can I get a DOS from WIEN2K for this geometry using LSDA, LSDA+U and/or any hybrid functionals ?

Also I noticed that WIEN2K creates a case.inst file.  In my calculations with ABINIT the 7 4f electrons of Eu can be specified with an initial spin magnetization of 7 and the host atoms are treated without spin.  what will the .inst file look for this kind of doped system.

I have generated the .struct file which is attached with this post.  

Thanks for your time and help.

regards,
Anurag



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081118/d7f9cd99/attachment.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: SrI2.struct
Type: application/octet-stream
Size: 8076 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081118/d7f9cd99/SrI2.obj