[Wien] LDA+U calculating U for Ir

Pablo de la Mora delamora at servidor.unam.mx
Wed Sep 3 18:02:57 CEST 2008


Dear Wien users,
    I am trying to calculate the Hubbard U for Ir using the Madsen and 
Novak instructions, so I have to put 7 5d electrons into the core, to I 
modify the case.inc files:

15 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
...
5,-1,2               ( N,KAPPA,OCCUP)
to
17 1.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
...
5,-1,2               ( N,KAPPA,OCCUP)
5, 2,A               ( N,KAPPA,OCCUP)
5,-3,B              ( N,KAPPA,OCCUP)
--------

where A and B are:

incup +.5
5, 2,3               ( N,KAPPA,OCCUP)
5,-3,5              ( N,KAPPA,OCCUP)
------------
incdn +.5
5, 2,3               ( N,KAPPA,OCCUP)
5,-3,4              ( N,KAPPA,OCCUP)
------------
total of 7.5 electrons removed from the +.5

incup +.5-1
5, 2,3               ( N,KAPPA,OCCUP)
5,-3,5              ( N,KAPPA,OCCUP)
------------
incdn +.5-1
5, 2,3               ( N,KAPPA,OCCUP)
5,-3,2              ( N,KAPPA,OCCUP)
------------
total of 6.5 electrons removed from the +.5-1

Are these choices (3,5 for up+.5, 3,4 for dn+.5, 3,5 for up+.5-1, 3,2 
for dn+.5-1) correct?
    Thanks

          Pablo de la Mora


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