[Wien] LDA+U pbs with inorb and indmc files

[Stefaan Cottenier]

Two possible problems:

* the value of U: it should be in Ry, while you seem to give it in eV.
* cutoff in case.indmc: any reason to change the default -9 to -1 ?

Stefaan

>Dear Usrers,
>
>I want to perform a LDA+U calculations for a ternary, composed of three atoms. 
>
>I give you in this mail the case.inorb and case.indmc, introduced to to that.
>
>When I calculate DOS or BS for lda+u, the results are the same for lda. I have
>done the calculation for a binnay, by changing of course the number of atoms
>in the case.inorb and case.indmc, and I have observe a difference between the
>lda+u and lda calculations.
>
>Please can some one help me, if I have errors in the case.inorb or case.indmc.
>
>my ternary is in supercell of 2x2x2 for zinc blend structre, and it is a spin
>polarized system.
>
>
>
>
>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)
>6.0 0.07                      U J
>6.0 0.07                      U J
>6.0 0.07                      U J
>
>
>and 
>
>case.indmc
>
>-1.                      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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>  
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