[Wien] Problem in LDA+U calculation

[Hena Das]

@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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