[Wien] Problem in LDA+U calculation

[Hena Das]

Hi Robert,

Thank you for your suggestion. I checked that the orb executables from Wien2k giving the same problem. The case.vorbup file is not complete, it has only one line written " 1  1  3  0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up". 

Waiting for more suggestions.

Best,
Hena

________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Robert Laskowski [rolask at theochem.tuwien.ac.at]
Sent: Tuesday, June 26, 2012 3:21 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in LDA+U calculation

Hi,
I am nearly sure that orb form wien2k can be used in wienncm, there is no use
of spins in orb program.
But you should test it first, use one l per atom and check if the both give
the save potentials. If they do, then use wien2k orb in wienncm run.

regards

Robert

On Monday 25 June 2012 22:07:52 Hena Das wrote:
> Yes, I am using Wienncm code.
>
> ________________________________________
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of
> tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at] Sent: Monday, June
> 25, 2012 4:00 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Problem in LDA+U calculation
>
> 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
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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--
Dr Robert Laskowski
Vienna University of Technology, Institute of Materials Chemistry,
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 165303               Fax  +43 1 58801 15698
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