[Wien] (no subject)

[Peter Blaha]

GGA+U needs a spin-polarized setup. However, you can do a nonmagnetic calculation
using:
runsp_c_lapw -orb

Am 01.01.2015 um 12:08 schrieb Karima Karim:
> Dear All
> could you please let me know what change we can make to  calculated SCF with GGA+U for non magnetic (NM)
>
> I found error
>
> ERROR: option -orb does not exist !
>
> what is a problem
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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