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

Lucas Bandeira bandeir... at gmail.com
Wed Jul 8 13:00:39 UTC 2020

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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