[Wien] LDA+U problems

[Stefaan Cottenier]

>
>
>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
>
>  
>
The sequence "1 1 3" means that for the FIRST atom in your case.struct 
(first '1', iatom), you choose ONE orbital on which you apply LDA+U 
(second '1', nlorb), and this orbital is F (the '3', lorb). Your input 
is unlikely to work (I would think it will just crash??) because in your 
case.indmc you specify the d-orbitals instead of f. It should read "1 1 
3" there as well.

Stefaan

> 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  
>>
>>
>>
>>
>>    
>>
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