[Pw_forum] HSE+MD in QE

[jiayu dai]

Dear users and developers,


Could somebody tell me how to perform MD with HSE functional in QE? Basically, we use the variable "input_dft" to control the HSE functional in QE, but it seems difficult to perform MD in that case. Could we use only HSE functional such as PBE0 exchange-correlation term to perform MD? Of course, we should have PBE0 pseudopotentials firstly.


Best wishes,


Jiayu



--


----------------------------------------------------------

Jiayu Dai (戴佳钰)

Department of Physics,

National University of Defense Technology

Changsha, 410073, P. R. China

-----------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161001/f235bd07/attachment.html>