[Ape-users] Question on APE v1.01

[Micael Oliveira]

Hi,

  No, the scalar relativistic equation with spin-polarization is not the 
the Pauli equation.

  When using the spin-polarized option the xc energy and potential 
become spin-dependent and the atom may have a non-zero magnetization 
density. This means that the spin-down and -up electrons feel a 
different Khon-Sham potential and it should be used for open-shell atoms.

  As for the scalar relativistic equation, it was first introduced by 
Loelling and Harmon (J. Phys. C 10, 3107 (1077)) and it is basically the 
Dirac equation, but omitting the spin-orbit coupling term.

  Best regards,

Micael


On 09/18/2010 10:22 PM, Sherif Tawfik wrote:
> Dear Sirs*,
>
> *I have a question regarding the APE pseudopotential package. Regarding
> the spin-polarized option (given that the wave_eq=scalar relativistic),
> what exactly is the equation that is being solved? Pauli equation?
>
> Thanks a lot for your attention.
>
> Regards,
> Sherif Tawfik
> American University in Cairo