[gpaw-users] Codes from Monkhorst-Pack Grids to Gamma Centered k sampling?

[Jens Jørgen Mortensen]

Den 18.08.2021 kl. 21.23 skrev Suyu Fu via gpaw-users:
> Dear Colleagues,
> 
>     I'm a postdoc at Arizona State university. I'm a new user on DFT 
> calculation and have some questions regarding the use of k points. I'd 
> appreciate it if anyone could offer kind help.
> 
>     I typically use *Monkhorst-Pack k-point* Grids for calculating a 
> mineral with the code of "kpts={'size': (8,8,12)} ".  Recently, I needed 
> to calculate  a hexagonal-structured phase with magnetism. I'm thinking 
> about using*Gamma Centered k* sampling, that may be more efficient and 
> provide more precision. *I'm wondering how I should revise the code 
> her*e? I looked it up on the GPAW website, it shows I can revise the 
> code to be "kpts={'size': (8,8,12), 'gamma': True} " for a *shifted 
> Monkhorst-Pack.* I'm not sure if that is really what I need.

Yes that is correct.  That will give you a shifted MP-grid that will 
include gamma.

Jens Jørgen

>      Thanks for taking your time.
> 
> Best,
> Suyu
> 
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