[DFTB-Plus-User] Ag Spin constant

Argo Nurbawono argo.nurbawono at gmail.com
Tue Mar 11 13:38:50 CET 2014


Dear all,

does any one know the spin constants for Ag? I mean 

Wss Wsp Wsd
Wps Wpp Wpd
Wds Wdp Wdd

for spin polarized calculations?

Some say we should use abinitio atomic code to calculate these, and use
finite difference formula to get the spin constants. 

I have read the theory of it but what is the actual name of that
software?

I have tried to use ATOM program from siesta package for example and
Quantum Espresso, but I failed to reproduce the spin constants for the
known elements so far.

Can anyone tell me the name (and links) to that software?

Thanks.

-- 
Regards,

Argo Nurbawono.

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