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

[Peter Blaha]

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
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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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