[Wien] Reproducing the Madsen and Novak effective U

[Sergio Yuanuen Rodriguez]

Once you have created your supecell, use the instgen_lapw command to
create the NiO.inst file and modify it accordingly.

Next for the NiO.incup and NiO.incdn files you can create them in the
initialization step, just use the init_lapw command with spin polarized
and from there you can copy those files and rename them as NiO.incup_+.50
and NiO.incdn_+.50, in this files you need to modify only the first atom
and leave the others as they are.

And for the NiO.in2_+.50 and NiO.in2_+.5-1 files the number of electrons
are 167.5 and 168.5 since in part A of the notes you are puting 8.5 and
7.5 d electrons in the core which you have to substract from the valence
ones.

Sergio Y. Rodriguez
Physics Department
Texas A&M University


> 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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