[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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