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

[reza osaty]

On 11/5/05, reza osaty <reza.osaty at gmail.com> wrote:
>
> Dear wien2k users
>   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
>
>
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