The ABINIT Users Mailing List ( CLOSED )

[Natalie Holzwarth <natalie@wfu.edu>]

We have sucessfully used PAW functions created with non-spin polarized
atomic codes to investigate spin polarized solid systems for a few cases.
The justification is that the "basis" and "projector" functions generated
with non-spin polarized codes are good enough to represent the
wavefunction variations caused by spin-polarization which enter through
the exchange-correlation functional.  So in abinit you can use the normal
PAW functions but just specify non-trivial magnetization parameters (the
details of which I have forgotten).


On Wed, 16 Apr 2008, Davide Sangalli wrote:

> Dear forum,
>    I'm trying to compare the speed of abinit versus some
> other DFT code and I realized that other codes which uses
> ultra-soft pseudo-potential are faster than abinit.
>
> Anyway, from what I undestood, using PAW one should be
> able to have performances like "DFT ultrasoft codes"
> if the starting point for the computation is a converted ultrasoft.
>
> I tryed to use the PAW atomic data table from the abinit website:
> http://www.abinit.org/PAW/MAIN/PAWTable.html
> but unfortunately they are not suited for spin polarized calculations.
>
> So two questions:
>  - Can I use PAW for spin polarized calculations?
>  - Using PAW are there particularly drawbacks with respect to the
>     standard pseudo-potential methods?
>
> Thanks. Best regards,
> Davide
>

N. A. W. Holzwarth                      email: natalie@wfu.edu
Department of Physics                   www: http://www.wfu.edu/~natalie
Wake Forest University                  voice: 336-758-5510
Winston-Salem, NC 27109-7507            fax: 336-758-6142
U. S. A.