[Wien] Hubbard calculation

[Igor I Mazin]

Why do you want to use LDA+U for LiCoO2? It’s trivalent nonmagnetic Co, GGA is physically more justified then DFT+U. 

Sent from a mobile device - please excuse typos. 

> On Sep 27, 2023, at 03:11, Murat Aycibin <aycibin at gmail.com> wrote:
> 
> 
> Hi 
> I am trying to perform LiCoO2 calculation using hubbard methods. when ı wanna do SCF run ı am using runsp_lapw -orb or runsp_c_lapw -orb and ı am getting error. and error says scf1up. no such file... what should ı do?
> 
> -- 
> Yrd Doc Dr. Murat Aycibin
> Van Yuzuncu Yil Universitesi
> Fizik Bolumu
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