[CPMD-list] orbitals with RHOOUT BANDS

[Eneritz Muguruza]

Dear CPMD users,

      I have some doubts about the orbitals in CPMD. I have plotted the
occupied
 orbitals of a molecule of 20 atoms by calculating first the KOHN-SHAM ENERGIES
(with no additional empty states) and using the RHOOUT BANDS keyword in the
&CPMD section. And I get some orbitals. When I do the same calculation but
without calculating the Kohn-sham energies, I get different results, some of
them agree with the ones in the previous calculation but others seem to be
linear combinations of them.  
Is this because in the second case (without calculating the KS energies) the KS
matrix is not diagonalized and the orbitals obtained are linear combinations of
the eigenfunctions?   
When I repeat the same calculations with a simple molecule like water the two
ways yield the same orbitals.

What is the difference with the Wannier functions?

     Thank you very much in advance,

               
               Eneritz
-- 
Eneritz Muguruza
eneritz.muguruza at kcl.ac.uk