[Wien] How to flip the spin during AFM calculations

[Subhra Kulshrestha]

Respected Prof. Blaha,

I have tried to perform the AFM calculations as test on Cr as given in the manual.  I am not able to undersatnd how to flip the spin in .inst file.

What value(s) (either kappa or occupation no.) has to be changed in this file so that get changed ?

The contents of the .inst file for Cr (test example) is given below :
Cr
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,1.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.0  N
Cr
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,1.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.0  N
****
****         END of input (instgen_lapw)

Kindly help.

Regards,
Subhra Kulshrestha
Senior Research Fellow(CSIR)
Condensed Matter Theory Group
School of Studies in Physics, Jiwaji University
Gwalior 474011  (M.P.) INDIA



      The INTERNET now has a personality. YOURS! See your Yahoo! Homepage. http://in.yahoo.com/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091113/49d2fc60/attachment.htm>