[Wien] How to flip the spin during AFM calculations

[Stefaan Cottenier]

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Stefaan



Subhra Kulshrestha wrote:
> 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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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
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email: Stefaan . Cottenier /at/ UGent . be