[QE-users] Wrong prediction for Pd-Pd bond length

Lorenzo Paulatto paulatz at gmail.com
Mon Jan 28 17:16:36 CET 2019

On 1/28/19 5:05 PM, Giuseppe Mattioli wrote:
> You are using a plane-wave cutoff of 1.47 Ry and a density cutoff of 
> 18.37 Ry. I would expect higher values, and it is always a good idea to 
Looks like 20 eV converted to Rydberg, should have been 200 eV. Anyway, 
always test convergence with respect to cutoff, do not take values from 
literature as they depend on the very specific calculation parameters 

Lorenzo Paulatto - Paris

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