[CPMD-list] Visualising unoccupied orbitals

[Juerg Hutter]

Hi

the most efficient way to calculate unoccupied orbitals
is to first optimize the occupied orbitals  and then
restart the calculation using the run option

KOHN-SHAM ENERGIES
  n

where n ist the number of unoccupied orbitas. This
will diagonalize the Kohn-Sham Potential (defined
by the occupied orbitals alone).
To test if everything goes fine, you can check
the total energy printed at the beginning of this
job, it should be exactly the one at the end of the
optimization. In addition, if you don't change the
default convergence criteria, the number of
converged Kohn-Sham states should be equal to
the number of occupied states in the first step.



----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Mon, 28 Apr 2003, Ermin Catic wrote:

> 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
>
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