[Wien] problem with in1new in spin polarized calculations

[Peter Blaha]

I don't quite see the problem.
write_in1_lapw -up produces a proper in1 file and this will be used in 
the lapw1 -up calculation.
Then comes
write_in1_lapw -dn; which does not have f electrons in, but this will 
only be used for lapw1 -dn

So one never uses energies from spin-dn for spin up !

Of course I agree, one could think of having in1up and in1dn inputfiles 
for the spin-polarized case.

Ilya Elfimov schrieb:
> I think, there is a problem with -in1new option in some materials with 
> half filled d of f orbitals. Take EuO, for example.
> Eu^2 has seven 4f electrons which are all spin parallel (S=7/2 high spin 
> state).
> Now, if all f-electrons are spin up then write_in1_lapw -up will produce 
> case.in1new which has f orbitals in it. However, write_in1_lapw -dn will 
> drop 4f's simply because their partial charges are almost zero. The 
> final case.in1 is, of course, spin down one.
> I would think that this is easy to fix by looking at the total charge in 
> some orbital rather than spin up and spin down separately. I am 
> wondering if this is on the list for the next version.
> Related question: is there any strong reason to keep case.in1 spin 
> independent?
> It seems a bit strange to use energies obtained from spin down for spin 
> up too.
> In case if someone is interested, here is case.struct for EuO.
> 
> Thanks,
> Ilya
> 
>  
> 
> 
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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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