[Wien] U correction in Heusler alloys

[Lyudmila Dobysheva]

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
------------------------------------------------------------------
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
------------------------------------------------------------------
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: lyu at ftiudm.ru
         lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://fti.udm.ru/content/view/25/103/lang,english/
------------------------------------------------------------------