[CPMD-list] Ref: Examples on H2O and Si

[Juerg Hutter]

Hi
> &CPMD
>   RESTART WAVEFUNCTION COORDINATES LATEST
>   KOHN-SHAM ENERGIES
>   MAXSTEP
>   1000
>   RHOOUT
>   STRUCTURE BONDS ANGLES
> &END

The "KOHN-SHAM ENERGIES" keyword needs a number of states information on
the next line (see manual). The correct input would be

KOHN-SHAM ENERGIES
  0

for no additional states (only calculate occupied KS states)

regards

Juerg Hutter