Dear developers, I have some doubts about the molecular dynamics calculations using LDA+U. First, is LDA+U performed in MD calculations? Because i did not find the Hubbard energy in the output file of MD. Second, i think the value of U be dependent on the temperature and density, also on the ionic structures. Therefore, since ionic positions are different in each time step, is U different at each time step? If so, the performance of LDA+U should be very difficult in MD.
I did not know if what i said is right. Hope experts comment on this problem. Thanks a lot. Jiayu ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -----------------------------------------
