[Ape-users] Question on APE v1.01
micael at teor.fis.uc.pt
Thu Sep 23 17:19:26 WEST 2010
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.
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.
> Sherif Tawfik
> American University in Cairo
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