[CPMD-list] Visualising unoccupied orbitals

[Ermin Catic]

Hello,

I have a problem with visualising unoccupied orbitals. When I use RHOOUT
BANDS or CUBEFILE ORBITALS after wavefunction optimization I get only
occupied orbitals. If I add one empty state when optimizing wavefunction
the program never reaches convergence. It is the same problem several
other users have had with Vanderbilt pseudopotentials 

(http://www.cpmd.org/pipermail/cpmd-list/2003-April/000879.html).

I have tried PCG MINIMIZE, larger MESH, increased CUTOFF, decreased
GC-CUTOFF and every other advice i could find in this mailing list but
nothing helped.

Is there any other way of visualising unoccupied orbitals?

I should also add that visualising LUMO for a water molecule works well.

Thank you for your help.

Best regards,
Ermin Catic