[Wien] Reproducing the Madsen and Novak effective U

Pablo de la Mora delamora at servidor.unam.mx
Wed Oct 24 20:48:00 CEST 2007


Dear Wien users,
    I am trying to reproduce effective U for NiO following the notes of 
Madsen and Novak (june 2007) and I am using the WIEN2k-7.3
    I find the following problems:
After running the normal runsp I find that the
    NiO.incup
is empty and there is no
    NiO.incdn
So my question is; if I create these two files NiO.incup and NiO.incdn 
does the program uses them?

Also the NiO.inc starts with

 5 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
 5 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT

In the notes it is:

 7 1.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,4               ( N,KAPPA,OCCUP)

so what do I do? Do I modify it accordingly?

The NiO.in2 file starts with

TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0     176.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)

in the notes it says that the 176.0 (22*8) should be replaced with 167.5 
(21*8-0.5) and 168.5 (21*8+0.5) , Is this correct? or it should be 175.5 
and 176.5?

    Yours

          Pablo de la Mora


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