[Wien] U correction in Heusler alloys

Lyudmila Dobysheva lyuka17 at mail.ru
Fri Aug 2 16:19:20 CEST 2013


02.08.2013 16:08, Hong Jiang wrote:
> If you want to apply U only for the first atom, then indmc and inorb
> should be as follows
> inorb:
>    1  2  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>    1 1 2                          iatom nlorb, lorb
>    1                              nsic 0..AFM, 1..SIC, 2..HFM
>     0.52 0.00
> indmc:
> -9.                      Emin cutoff energy
>   1                       number of atoms for which density matrix is
> calculated
>   1  1  2      index of 1st atom, number of L's, L1
>   0 0           r-index, (l,s)index

In inorb the first line should be
     1  1  0                     nmod, natorb, ipr
natorb (number of atoms at which you add orb potential)=1

Best wishes
   Lyudmila Dobysheva
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