Dear Marcos, as a complement of information. First of all what is currently used within the HSE framework is HSE06. Please take a look at Scurseria papers. For the pseudo to use, we have done some "benchmark" calculations and it seems that it is not particularly relevant for energy differences, when the semi-core is not important. That means that if you make an hybrid calculation and for the respective LAD or GGA you would have use non-linear core corrections, in the case of the hybrid calclation, you should use a pseudo with the semmicore.
cheers Layla 2013/2/8 Marcos Ver?ssimo Alves <marcos.verissimo.alves at gmail.com>: > Ciao Paolo, > > Thanks for the prompt answer and once again, sorry for asking something that > is frequently done. Even if the answer is not satisfactory (from your point > of view), it is already a guideline. Would you know (perhaps from other > people's calculations) if the results are too different if you use the > pseudo generated with the hybrid functional + hybrid functional for the > calculation for the system of interest, or the pseudo with the closest > functional + hybrid functional in the calculation for the system of > interest? This is a detail that I feel is frequently overlooked and not > specified in most of the hybrid functional calculations published I've > viewed so far. > > Best regards, > > Marcos > > > On Fri, Feb 8, 2013 at 12:55 PM, Paolo Giannozzi <giannozz at democritos.it> > wrote: >> >> On Fri, 2013-02-08 at 12:31 -0200, Marcos Ver?ssimo Alves wrote: >> >> > Sorry if I am asking a question where the answer is already available >> >> since this is asked quite often, I just added an item to the FAQ: >> http://www.quantum-espresso.org/?page_id=356#2.6 >> Unfortunately the answer is not very satisfactory >> >> P. >> >> -- >> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
