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>
