[Wien] Problem in LDA+U calculation

[Hena Das]

Thank you for the solution, it is working now.

________________________________________
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: Wednesday, June 27, 2012 1:54 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in LDA+U calculation

I have the same problem and the error message in case.outputorbup is
"Conflict in atom orb. number: lorb           3 ne ll           2".
The reason is that in case.dmatup(dn), the blocks for a given atom are
ordered in increasing value of l (even if they are not ordered in case.indmc),
while orb thinks that the order is like in case.inorb.
I solved the problem by ordering the values of l in case.inorb (don't
forget to also order the values of U and J accordingly):
  1 2 2 3
  2 2 2 3
  3 1 2
Then it runs.

Another unrelated problem: during init_lapw, lstart complains about the
values of R0 in case.struct. You have to regenerate case.struct, such that
the values of R0 (they are set automatically) are ok. The values of R0
should never be set manually.


On Wed, 27 Jun 2012, Hena Das wrote:

> @Robert: Yes I used Wien2k orb executables.
> @Tran: I followed your suggestion and tried to do the same in Wien2k. The same error appeared even in Wien2k.
> I tried both options :   1 2 3 2
>                                 2 2 3 2
>                                    &
>                                 1 2 2 3
>                                 2 2 2 3
> Below are the case.indmc and case.inorb files that I have used:
> 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      dtto for 2nd atom, repeat NATOM times
>  0 0           r-index, (l,s)index
> 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                          iatom nlorb, lorb
>   1                              nsic 0..AMF, 1..SIC, 2..HFM
>    0.53 0.07
>    0.43 0.07            U J (Ry)
>    0.53 0.07
>    0.43 0.07
>    0.43 0.07
>
> I hope I am not using any wrong input. Can you please check.
>
> Hena
>
> ________________________________________
> 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: Wednesday, June 27, 2012 3:22 AM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Problem in LDA+U calculation
>
> Dear Hena,
>
> Actually, it should work with WIEN2k (I don't know with Wienncm).
> I have tried myself on NiO with
> l=1 and 2 on nickel and l=1 on oxygen and it's running properly.
> The first thing you should do is to try with WIEN2k and
> see if it works or not. If it works with WIEN2k, but not with
> Wienncm, it could be that also a c-shell script of Wienncm has to be
> modified.
>
> But just in case, you can also try this:
>
> replace
>
>   1 2 3 2
>   2 2 3 2
>
> by
>
>   1 2 2 3
>   2 2 2 3
>
> in case.indmc and case.inorb
>
> F. Tran
>
> On 25.06.2012 17:45, Hena Das wrote:
>
> >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
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