Calculating energy of bulk Fe using KPOINTS

charles... at charles... at
Thu Aug 4 12:50:38 UTC 2016


I am trying to calculate properties of bulk Iron (BCC), and I'm trying to 
first determine the best number of K-Points to use. Starting with a small 
number (1 or 2) I am able to get a rather quick convergence in the 
simulation. However, once I use 3 or more, the simulation shows no 
convergence at all and does not finish. Has anyone calculated properties of 
a metallic system such as this using k-points in cp2k and experienced 
anything similar? 

Thank you!

Charles Griego 
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