[Wien] Re: Problem in LDA+U for compounds !!!

[reza osaty]

Dear Dr.Blaha
  Thanks for reply. it was very useful.
 Best Regard,

 On 11/7/05, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>
> When you have equivalent positions, the program takes care of this
> automatically and you don't specify the U four times for position one!
> Just give U for each non-equivalent atom
> A single line
> 1 1 3 iatom nlorb, lorb
> does this for all 4 equivalent atoms.
>
> Regards
>
> > > I want to run LDA+U for Gd2Al .* *
> > > **
> > > In structure of Gd2Al we have three original atoms and we must use add
> > > position for all of atoms because we have 12 atoms in unit cell , then
> > > atomic index for 4 atoms is similar so, i think ,we front this error
> on
> > > case.outputorbup :
> > > *Conflict in atom orb. number: lorb 3 ne ll 0*
> > > the structure file is similar to this :
> > >
> > > *ATOM -1: X=0.17000000 Y=0.25000000 Z=0.07000000
> > > MULT= 4 ISPLIT= 8
> > > -1: X=0.33000000 Y=0.75000000 Z=0.57000000
> > > -1: X=0.83000000 Y=0.75000000 Z=0.93000000
> > > -1: X=0.67000000 Y=0.25000000 Z=0.43000000
> > > & ...*
> > >
> > > **
> > >
> > > i exam two way of writting for case.inorb & case.indm :
> > >
> > > one of them is :
> > >
> > > * **1 8 0 nmod, natorb, ipr
> > > PRATT 1.0 BROYD/PRATT, mixing
> > > 1 1 3 iatom nlorb, lorb
> > > 1 1 3 iatom nlorb, lorb
> > > 1 1 3 iatom nlorb, lorb
> > > 1 1 3 iatom nlorb, lorb
> > > 2 1 3 iatom nlorb, lorb
> > > 2 1 3 iatom nlorb, lorb
> > > 2 1 3 iatom nlorb, lorb
> > > 2 1 3 iatom nlorb, lorb
> > > 1 nsic 0..AFM, 1..SIC, 2..HFM
> > > 0.22 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J*
> > >
> > > **
> > > and another is:
> > >
> > > * **1 8 0 nmod, natorb, ipr
> > > PRATT 1.0 BROYD/PRATT, mixing
> > > 1 1 3 iatom nlorb, lorb
> > > 2 1 3 iatom nlorb, lorb
> > > 3 1 3 iatom nlorb, lorb
> > > 4 1 3 iatom nlorb, lorb
> > > 5 1 3 iatom nlorb, lorb
> > > 6 1 3 iatom nlorb, lorb
> > > 7 1 3 iatom nlorb, lorb
> > > 8 1 3 iatom nlorb, lorb
> > > 1 nsic 0..AFM, 1..SIC, 2..HFM
> > > 0.22 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J
> > > 0.22 0.00 U J*
> > > Note that i only used LDA+U for Gd and we have two kind of Gd in
> structure
> > > so we must use LDA+U for 8 atoms .
> > >
> > > if you need more information you can see attach .
> > >
> > > Please help me!
> > >
> > > Best Regard,
> > >
> > > osaty
> > >
> > >
> >
>
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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