[Wien] Problem in LDA+U calculation

[tran at theochem.tuwien.ac.at]

Maybe you can send also the struct file such that I can try.

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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