[Wien] Problem in LDA+U calculation

[Hena Das]

Dear Prof. Peter Blaha,

Yes for lanthanides, the 5d states are delocalized and situated at the conduction region. I just want to vary the hybridization between O-p states and 5d states by giving a rigid sift of the 5d states away from the fermi level. In order to do so I applied a U at the 5d states. I do believe that the hybridization of the lanthanide 5d states with O-p playing some role to define the underlying physics that I am studying right now. Is there any other way to give a rigid sift?

Regards,
Hena   

________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pblaha at theochem.tuwien.ac.at]
Sent: Monday, June 25, 2012 3:50 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in LDA+U calculation

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
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>

--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671


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