[Wien] How to flip the spin in 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



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