[Wien] Inclusion f-states for La atom reg.

[Peter Blaha]

No, this does not work.

case.inst   just describes an atomic configuration for the free atom and
for the "starting density" for the scf cycle.

The "relevant" input for the band structure scf cycle is   case.in1(c).

And even there, whether a line for La l=3 (f) appears or not, will not make
a large difference anyway, because if the L=3 line is not present, it will
still use a La-4f function (it uses all l up to 10 !!! by default) with the
default energy parameter (EF - 0.2 Ry).

What you can do eventually, is to put a corresponding L=3 line into the in1 file,
but put the corresponding energy "very high" (eg. +3 Ry). This means, you
do not provide a "real" 4f wavefunction, but some "unphysical" form and thus
you will not find 4f states at their "normal" energies.

The question, however, is: does it make sense ?

If you want to be sure that the La 4f states are unoccupied and do not interfere
with occupied valence states, you can put a LDA+U for these states and shift them
upwards a bit (eg. U=0.5 Ry). There might be some physics in this procedure, since
LDA may place the 4f states too close to the valence bands.

Am 22.11.2012 11:51, schrieb yedu kondalu:
> Dear all,
>
> I am working on La based compounds. I want to investigate the properties of these compounds with and without inclusion of f-states for La atom.
>
> I made the the following changes in the case.inst file to include f-states for La-atom.
>
> La
> Xe *3*
> *4, 3,0.0  N
> 4, 3,0.0  N *
> 5, 2,1.0  N
> 5, 2,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
>
> I want to confirm myself ,  it is correct or not ? Can some one help me in this regard.
>
> Thanks in advance
>
> Regards
> Yedukondalu
>
>
>
>
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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