[CPMD-list] Kohn-Sham states

[DR.ALDO ROMERO]

Dear CPMD'users,

I am having some troubles in getting the KS states converged.
After a succesful geometry optimization, I have tried to
calculate the Kohn-Sham states by using:
&CPMD
 KOHN-SHAM ENERGIES
  0
  RESTART WAVEFUNCTION COORDINATES LATEST
&END
but after the default number of iterations, most of my
KS energies are not converged (NC at the end of the value).
this is strange because I am not increasing my space, I am using the
same number of states I have used for the optimization. Any advice
on this issue would be appreciated!

Thanks

-aldo.

-------------------------------------------------------------------------
Prof. Aldo Humberto Romero
IPICyT
Camino a la presa San Jose 2055
Colonia Lomas 4a seccion
C.P 78216
San Luis Potosi, SLP
Mexico
 
email:  aldo at ipicyt.edu.mx
Phone:  (52)-444-8342000 Ext 2038
Fax:    (52)-444-8342010
http://materials.ipicyt.edu.mx/