[gpaw-users] Atom adsorption

Ask Hjorth Larsen asklarsen at gmail.com
Thu Feb 2 13:18:38 CET 2017


Hi

The k-point *density* has to be roughly the same.  That means if you
have a cell twice as big, you need half the k-points in that
direction.  You can always add more, but be careful about removing
k-points lest you lose accuracy.  If in doubt, test the k-point
sampling to make sure your energies are converged (this is the
standard advice to everyone: Always converge your calculations wrt.
k-points and other tricky parameters).

Best regards
Ask

2017-02-02 10:27 GMT+01:00 Punit Kumar via gpaw-users
<gpaw-users at listserv.fysik.dtu.dk>:
> Dear GPAW users
>
> I calculated the adsorption energy, Eads, of a H atom on the Ni(111) surface
> using GPAW. I have used a 2x2x3 Ni slab and Monkhorst-Pack mesh with 6x6x1
> k-points for Brillouin zone sampling(as given the literature) and my results
> were matched with published theoretical data . But when I want to calculate
> the adsorption energy for 2x3x3, 3x3x3 and 2x2x4 Ni slab the how I am going
> to decide what number of k-points I have to used for Brillouin zone
> sampling?
>
> Thank you
>
> Punit Kumar
>
> IIT Bombay
>
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