[gpaw-users] Atom adsorption

[Ask Hjorth Larsen]

I did not see that two people had already answered this question in
another e-mail thread.  Please send questions only once.

2017-02-02 13:18 GMT+01:00 Ask Hjorth Larsen <asklarsen at gmail.com>:
> 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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