[Wien] LDA+U for FeO and CoO

[Peter Blaha]

FeO and CoO are two cases, where LDA+U can lead to several different 
states. The recommended procedure is to start with GGA, than ass SO and 
only than add U. Even so, there is no guarantee to find the lowest 
energy solution. You may need to modify the vorbup/dn or dmatup/dn files 
"by hand".


Hong Jiang schrieb:
> Dear Prof. Blaha and Wien2k users,
> Recently I did some LDA+U calculations  for transition metal oxides 
> (MnO, FeO, CoO and NiO) in the AFM-II phase using "runafm_lapw -orb" and 
> tried to reproduce the results reported in F. Tran et. al. PRB 74, 
> 155108 (2006). For MnO and NiO, I had no difficulty, but for FeO and 
> CoO, I could not reproduce the reported band gap. Instead it always gave 
> a metallic ground state.  I noticed that in that paper, for FeO and CoO, 
> the spin-orbit coupling is taken into account, but in my calculations, 
> it was not included. I wonder whether that is the reason for my failing 
> to get a gap for FeO and CoO.  Does anyone have similar experiences 
> about this?   Thank you very much in advance!
> 
> Happy New Year!
> 
>    Hong
> 
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