[Wien] about the .inorb

[Yushan Wang]

thank you, thank you, you are my god,

yushan

On Wed, 28 Jul 2004, Stefaan Cottenier wrote:

>
> > what 's the meaning of the "nlorb" and "lorb", for Co, what is the "nlorb"
> > and "lorb"
>
> See UG section 7.2.3 (p. 77)
>
> Example for Co:
>
> if you want to apply LDA+U on the Co 3d orbitals, then nlorb=1 (only the 3d
> orbitals) and lorb is 2 (s=0, p=1, d=2, f=3). If you want to apply LDA+U on
> the Co 4s and 3d orbitals, then nlorb=2 (4s and 3d), and lorb = '0 2'.
>
> Stefaan
>
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