Tag Archives: pw_cutoff

Checking the optimum cutoff for QE

Rise your hand if you have ever gotten a pseudo-potential from somewhere and you started to use it just by checking the recommended values of the cutoffs inside the file.

Are we sure these values are good?
If you are an skeptic scientist and you do not thrust what you don’t do by yourself, now there is a really simple and cheap way for you to test for the optimum cutoff of any pseudopotential with Quantum Espresso: my pw_cutoff checking script.

The ecutwfc is described in the manual as the kinetic energy cutoff for wave functions in Ry. Continue reading