You are still providing minimal information, so it is hard to guess.
1) What mpi/omp are you using? The supercells may be too large for your
memory with RKMAX being reduced.
2) Which atoms are you adding U to? Unless you handle the Nd 4f the
calculations will be wrong and/or give ghost bands.
3)
Dear Wien2k community,
I have a half metal system, a dn spin gap can be seen in the bands and DOS, but
when the Fermi surfaces are calculated there are some Fermi surfaces both, up
and dn, directions
Cheers
Pablo
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Hi,
Which functional are you using? If you are using DFT+U, then "xcrysden
--wien_fermisurface" does not work by only clicking the buttons.
With DFT+U, you need to calculate the eigenvalues in the terminal with -orb [x
lapw1 -up/dn -orb].
xcrysden does not provide a way to add -orb.
Another
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