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. HTH Giuseppe 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 (æ´ä½³é°) > > Associate Professor, > > Department of Physics, > > National University of Defense Technology > > Changsha, 410073, P. R. China > > ----------------------------------------------------------- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum