[Wien] doped compound

[Peter Blaha]

Just use the defaults and init_lapw (with spinpolarization).
Then generate case.inorb indm(c)  (cp $WIENROOT/SRC_templates/case.inorb your_case.inorb)
and the same for case.indm(c). Adapt the files for your case and
runsp_lapw -orb

Anurag Chaudhry schrieb:
> 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
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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