[Pw_forum] Technique for converging Ecut and K-points?

Ben Palmer benpalmer1983 at gmail.com
Sat Feb 23 20:55:51 CET 2013


Hi everyone,

I just wanted to ask if users have any techniques for choosing ecut and 
k-points?  I've read that one way would be to start with a high number 
of k-points and high energy cutoff, and use that energy as an almost 
true value.  Then adjust k-points and energy cutoff from a lower 
number/cutoff until it converges to the true value.  Would you try to 
converge energy cutoff first, or k-points?  Does it matter which you 
converge first?

Thanks

Ben Palmer
Student @ University of Birmingham



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