[Pw_forum] HSE+MD in QE

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Fri Sep 30 10:50:08 CEST 2016

Dear Jiayu
Sorry for the late answer. There has been some effort years ago in the implementation of EXX in cp through the transformation of the plane wave basis 
set into a maximally localized Wannier functions set. As you can see below, you should be able to perform PBE0 calculations that are better suited for 
isolated, non-metallic systems than HSE ones. But I do not know if such a setup has been used for real MD simulations or for wavefunction/geometry 
optimization only.

   Variable:       input_dft

   Type:           CHARACTER
   Default:        read from pseudopotential files
   Description:    Exchange-correlation functional: eg 'PBE', 'BLYP' etc
                   See Modules/funct.f90 for allowed values.
                   Overrides the value read from pseudopotential files.
                   Use with care and if you know what you are doing!

                   Use 'PBE0' to perform hybrid functional calculation using Wannier functions.
                   Allowed calculation: 'cp-wf' and 'vc-cp-wf'
                   See CP specific user manual for further guidance (or in CPV/Doc/user_guide.tex)
                   and examples in CPV/examples/EXX-wf-example.
                   Also see related keywords starting with exx_.

   Variable:       exx_fraction

   Type:           REAL
   Default:        it depends on the specified functional
   Description:    Fraction of EXX for hybrid functional calculations. In the case of
                   input_dft='PBE0', the default value is 0.25.

You might also try to perform a (not-so-slow) Born-Oppenheimer HSE+MD with pw.x by using the new adaptively compressed exchange algorithm implemented 
in the unstable version of qe.

On Thursday, September 29, 2016 06:17:15 PM jiayu dai wrote:
> Hello everybody. I am inquiring that if it is possible to do calculations of MD with HSE functional, although it is expensive. That is to say, if
> the forces from HSE energies have been added at the present stage?
> Thanks a lot.
> jiayu
> --
> ----------------------------------------------------------
> Jiayu Dai (戴佳钰)
> Associate Professor,
> Department of Physics,
> National University of Defense Technology
> Changsha, 410073, P. R. China
> -----------------------------------------------------------

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   Giuseppe Mattioli                            
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