[gpaw-users] PAW setups without relativistic effects?

[Jens Jørgen Mortensen]

Den 20-06-2013 19:30, Hannes Jonsson skrev:
> Hej Jens Jørgen,
>
>     At the GPAW meeting last month I think I heard you say that you had PAW setups without relativistic effects.  We would be very interested in using those to pin down what the relativistic effects are on, for example, binding sites of H-atoms on Pt, Ir and Au surfaces.  We would then carry out calculations with non-relativistic setups and compare with calculations with the usual setups.  Could we get the non-relativistic ones for Pt, Ir and Au?

Just do:

   $ gpaw-setup -f PBE --non-scalar-relativistic H Pt Ir Au --name nsr

Put the *.nsr.PBE files in a directory that is in your $GPAW_SETUP_PATH 
environment variable and then use:

   calc = GPAW(..., setups='nsr', ...)

in your Python scripts.

Jens Jørgen

> mvh,
> - hannes
>