[Wien] runsp_c_lapw, how it work?

Peter Blaha pblaha at theochem.tuwien.ac.at
Sun Jun 10 22:23:02 CEST 2007


Very simple:

The script runs "x lapw1 -up" only and copies case.vectorup to vectordn 
(same with energyup).
Then preceeds "normally with lapw2 (up and dn), and since the vectors 
are identically, also the up and dn densities are the same.

kongshi schrieb:
> Dear user:
> 
>      I recently do some calculations of non-magnetic systems with LDA+U. The user’s guide suggests me to do it by the runsp_c_lapw. I only know it "constrains" the magnetic moment in a spin-polarized setup to zero. 
> 
> But I don’t how it works such as what formula it according to which different to magnetic calculation with LDA+U (runsp_lapw).
> 
> Thank you ahead.
> 
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> Kongshi 
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