Calculation DOS with HSE
Posted: Tue Jul 27, 2010 1:47 am
hi, Admin
I am using HSE to calculate DOS, but it is very slow comparing with LDA+U. I wonder if there is any tricks to improve the calculation efficiency. I am currently calculating 8 atoms on 70 nodes; it needs about 50 hours on total nodes to finish one electronic step.
I am using HSE to calculate DOS, but it is very slow comparing with LDA+U. I wonder if there is any tricks to improve the calculation efficiency. I am currently calculating 8 atoms on 70 nodes; it needs about 50 hours on total nodes to finish one electronic step.