[Pw_forum] LDA+U in md calculations

[Jiayu Dai]

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
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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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