[Wien] LDA+U (on p orbital)?

[Peter Blaha]

As was discussed before, I do not see any proper physics to include U 
for p states. I claim, they are not so localized that PBE+U is justified.

In addition, in LAPW we apply U only inside the sphere and we also 
calculate V_orb from the occupation numbers. If, however, a p-charge of 
a fully occupied orbital inside the sphere is only a fairly small 
fraction of one, you may even get a "wrong" shift.

Eg. in MgO (depending on RMT) only 4.3 e are inside spheres (instead of 
6), and since the potential is calculated from U*(1/2-n_i), your shift 
will be less than half then it would be with a different definition of 
the density matrix.



Am 18.04.2022 um 16:23 schrieb Ruoshi Jiang:
> Dear Sir,
> 
>               I am wondering if the LDA+U/Bext can add on the p orbital. 
> I see the value of lorb is only 2(which means the d orbital) through the 
> whole manual.  I tried the f orbitals, it worked. But it failed when I 
> tried p orbitals.
> 
>              Looking forward to your reply. Thanks very much.
> 
> Best,
> 
> Rossie
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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