[Wien] Problem in LDA+U calculation

[tran at theochem.tuwien.ac.at]

I vaguely remember that around 2006, we changed something such that it
should work, but I am not sure. If this is true, it could be that these
changes were not included in the orb package of the NCM code (you are
mentioning non-collinear spin configuration, right?).

F. Tran

On Mon, 25 Jun 2012, Peter Blaha wrote:

> 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
> 
> 
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