[Wien] about the .inorb
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.ac.be
Wed Jul 28 08:25:36 CEST 2004
> 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
More information about the Wien
mailing list