[Wien] problem with in1new in spin polarized calculations
Ilya Elfimov
elfimov at physics.ubc.ca
Thu Sep 28 23:29:29 CEST 2006
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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