IONS

[castro]

Hi,
I am testing some ions and complex molecules. Basically what I did is to change the NELECT for the ion simulations. However the energy values I am getting are weird. For example for one Pt the energy is around -1 eV, and for Pt2+ the energy is around -120 eV.
Any explanation will be appreciated,
Carlos.

[admin]

Please check your calculations, the results are wrong, depending on the PP you take, the energies are about -0.5eV (free atom) and +21.4eV (Pt2+)
--) Gamma point only
--) box large enough
--) correct electronic ground state and magnetization of the neutral atom and the ion
--) LDIPOL set for the ion (potential correction)

[castro]

[quote="admin"]Please check your calculations, the results are wrong, depending on the PP you take, the energies are about -0.5eV (free atom) and +21.4eV (Pt2+)
--) Gamma point only
--) box large enough
--) correct electronic ground state and magnetization of the neutral atom and the ion
--) LDIPOL set for the ion (potential correction)[/quote]

Dear Admin,
This is the input I am using for Pt2+.
Could you please tell me what is wrong.

ISTART = 0; ICHARG = 2

general:
SYSTEM = clean Pt(111) surface
ISMEAR = 1
ALGO=V

NELECT = 76

IBRION = 1

POTIM = 0.2
DIPOL = 0 0 0
IDIPOL = 4
LDIPOL = .TRUE.
RWIGS = 2.8
NSW = 60
LVTOT = .TRUE.
LPLANE = .TRUE.
NPAR = 32
LSCALU = .FALSE.
NSIM = 4

Thanks in advance,
Carlos