[Wien] Difference between runsp_lapw runsp_c_lapw

[Peter Blaha]

runsp_c_lapw has NOTHING to do with complex calculations but "constrains" 
the magnetic  moment in a "spin-polarized setup to zero (i.e. does a 
non-spinpolarized calculation even with a "spinpolarized setup".

Usefull for LDA+U calculations, which require the "spin-polarized setup", 
but you may want to have a nonmagnetic solution.

PS: I'm sure this is described in the UG

Regards

> Dear WIEN users,
>    
>   Complex calculations are performed for systems without inversion symmetry. 
>    
>   QUESTION: I have a system without inversion symmetry (with input files case.in1c, case.in2c, etc.)  and I want to perform a spin polarized calculation using charge 
>   convergence. 
>    
>   Do I use 
>    
>   runsp_lapw -i 20 -cc 0.00001
>    
>   OR
>    
>   runsp_c_lapw -i 20 -cc 0.00001 ?
>    
>   I am asking because the user guide does not explicitly state the difference 
>   between runsp_lapw and runsp_c_lapw.
>    
>   Thank you.
>    
>   J. Appleton
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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