[ase-users] special setups in ase/Vasp

[Janne Blomqvist]

On 2012-03-31 16:25, John Kitchin wrote:
> Is this the right way to specify a special setup in Vasp with ase?
>
> a=3.92
> b = a / 2.
> bulk = Atoms([Atom('Pd', (0.0, 0.0, 0.0))],
>               cell=[(0,b,b),
>                     (b,0,b),
>                     (b,b,0)])
>
> calc = Vasp(encut=300,
>              xc='PBE',
>              kpts=(4, 4, 4),
>              setups={0:'Pd_new'})
>
> bulk.set_calculator(calc)

No, you should have something like

setups={'Pd':'_new'}


-- 
Janne Blomqvist