[Wien] Problem in LDA+U calculation

[Peter Blaha]

I know that Pavel Novak programmed orb so that it can read more l-values 
per atom. However, I've never tested this myself because I believe there 
is no physics in it. In other words: I do not know an atom where it 
makes sense to put a U for d and f states. For lanthanides the 5d 
density will be quite delocalized and anyway only some fraction is 
inside the atomic sphere.

So unless you can convince me that you have a physically sensible 
system, I don't know if I should debug this ...

Am 25.06.2012 17:45, schrieb Hena Das:
> Dear All,
>
> I am doing a scf calculation for a particular non-collinear spin
> configuration. A am using LDA+U method. When I use the following
> case.inorb and case.indmc files:
> case.inorb
>   1  3  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>    1 1 3
>    2 1 3
>    3 1 2
>    1                              nsic 0..AMF, 1..SIC, 2..HFM
>     0.65 0.07                        U J (Ry)
>     0.65 0.07
>     0.45 0.07
> case.indmc
> -9.                      Emin cutoff energy
>   3                       number of atoms for which density matrix is
> calculated
>   1  1  3      index of 1st atom, number of L's, L1
>   2  1  3      dtto for 2nd atom, repeat NATOM times
>   3  1  2      index of 1st atom, number of L's, L1
>   0 0           r-index, (l,s)index
>
> the program executes properly without any error. However when I use the
> other set of case.inorb and case.indmc files:
> case.inorb
>    1  3  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>    1 2 3 2
>    2 2 3 2
>    3 1 2
>    1                              nsic 0..AMF, 1..SIC, 2..HFM
>     0.65 0.07
>     0.45 0.07                        U J (Ry)
>     0.65 0.07
>     0.45 0.07
>     0.45 0.07
> case.indmc
> -9.                      Emin cutoff energy
>   3                       number of atoms for which density matrix is
> calculated
>   1  2  3  2      index of 1st atom, number of L's, L1
>   2  2  3  2      dtto for 2nd atom, repeat NATOM times
>   3  1  2      index of 1st atom, number of L's, L1
>   0 0           r-index, (l,s)index
> the program stops by giving the error: error in Vorb. It is not writing
> case.vorbup/dn files. In the next set I just use U at the d states as
> well as at the f states for atom 1 and 2. Am I giving any wrong input?
> Help me to solve this problem.
>
> Waiting for suggestions.
>
> Best,
> Hena
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671