[gpaw-users] PAWsetup for nitrogen

[Jens Jørgen Mortensen]

Den 03.09.2024 kl. 18.40 skrev 黄祥(HAUNG Xiang) via gpaw-users:
> Dear GPAW user,
> 
> 
> In the PAW datasets for GPAW, the pseudopotential for nitrogen (N) is 
> quite hard, requiring a high cutoff energy when using the plane-wave 
> mode. How can I generate a slightly softer pseudopotential, similar to 
> the standard potential of nitrogen in VASP?

You can make one with a larger radial cutoff:

   $ gpaw dataset N -f PBE -r 1.4 -w

This should make it less hard, but maybe also less accurate.

Jens Jørgen

> Best Regards,
> 
> Xiang
> 
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