[CP2K-user] Problems performing calculations using k-points

Travis polla... at gmail.com
Wed Jul 8 13:42:38 UTC 2020


What sort of problem are you experiencing? From your setup, it looks like 
the most pressing issue might be that it takes ages to run a geometry/cell 
optimization. I think you're already thinking in the right direction to use 
a smaller cell or fewer kpoints for the optimization and more kpoints for a 
final energy calculation.


On Wednesday, July 8, 2020 at 9:00:39 AM UTC-4 ban... at gmail.com wrote:

> Dear CP2K community,
> I'm trying to perform bulk calculations using K-Points for a Au 
> system.However, I'm having some problems with the .xyz coordinate file. Now 
> I'm wondering: should I change something in the xyz coordinate file? For 
> instance, instead of using the coordinates of my conventional unit cell, I 
> should use the coordinates of my primitive unit cell, or even the 
> coordinates of my first Brillouin Zone. In addition, can I perform Cell 
> optimization calculations using K-points? All the examples that I've seen 
> are for energy calculation.
> To sure, I'm sending in attachment one of the cp2k inputs I'm using.
> Yours faithfully,
> Lucas Bandeira
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