[Wien] LDA+U problems

[Souraya GOUMRI-SAID]

Really this is not the probelm. I have ensured to run x lapw -band -up -orb
... and all these is correct.

I have a problem in understanding some parameters in case.inorb and case.indmc 
files.


I have a spin-polarized system, a ternary system with three inequivalent atoms
. one of the atom contains f-electrons, this is why I want to use lda+u.


When I have introduced the U and J parameters, there is no changes between lda
and lda+u results.

I want to ask you if can some one correct my new inorb and indmc files, as
folow : 


1  1  0                        nmod, natorb, ipr
PRATT,1.0                      mixmod, amix
1 1 3                          iatom nlorb, lorb
1                              nsic (LDA+U(SIC) used)
0.44 0.07                      U J

 and 

-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  


What is the meanning of nlorb, lorb, because I have not understant what is
reported in the userguide : 	nlorb 	number of orbital moments for which Vorb
shall be applied, lorb 	orbital numbers (repeated nlorb-times).


Thank's again.








grep :MMI00x case.scf    --> thisd should show you, if your solution is 
magnetic or not.

Furthermore, you need at least     x lapw -band -up -orb   !
otherwise the orbital potential is not applied in the bandstructure 
calcuations.

> I am running the LDA+U for a spin polarized and magnetic ternary alloys.
> 
> When I run lda+U with :
> 
>  runsp_lapw -orb for scf cycles ( complete without errors)
> 
> and after for band structure I run for up and dn spin with : 
> 
> x lapw1 -band -c -up and x lapw1 -band -c -dn 
> 
> followed by spaghetti and a plot...
> 
> 
> I find the band structures the same for spin up and down. 
> 
> My input files are included in this mail.
> 
> Can someone help me.
> 
> Thank's
> 
> case.inorb
> 
> 1  3  0                        nmod, natorb, ipr
> PRATT,1.0                      mixmod, amix
> 1 1 2                          iatom nlorb, lorb
> 2 1 2                          iatom nlorb, lorb
> 3 1 2                          iatom nlorb, lorb
> 1                              nsic (LDA+U(SIC) used)
> 1.0 0.07                      U J
> 1.0 0.07                      U J
> 1.0 0.07                      U J
> 
>  and 
> 
> case.indmc
> 
> -9.                      Emin cutoff energy
>  3                       number of atoms for which density matrix is calculated
>  1  1  2      index of 1st atom, number of L's, L1
>  2  1  2      dtto for 2nd atom, repeat NATOM times
>  3  1  2      dtto for 3rd atom, repeat NATOM times 
>  0 0           r-index, (l,s)index  
> 
> 
> 
>