Dear Ian haiping, as far as I know, implementing (norm-conserving) pseudopotentials based on hybrid functionals is not a trivial problem, the main reason could be the non-locality of the hartree-fock exchange. The accepted approach is to create pseudopotentials using the corresponding non-hybrid functional and use it in hybrid calculations. This is said in the EXX_example readme file. So you should simply force pwscf to use the hybrid functional by specifying the "input_dft" parameter.
Yours sincerely, Marton Voros -- physicist student @ Department of Atomic Physics Budapest University of Technology and Economics (BME) Budafoki ?t 8., H-1111, Budapest, Hungary vormar_at_gmail_dot_com, vm776_at_hszk_dot_bme_dot_hu 2008/12/11 lan haiping <lanhaiping at gmail.com>: > Dear Marci, > Your scheme seems wonderful to be consistent with literature. > But my wonder is how to adapt the related pseudopotentials ? > > regards, > > 2008/12/11 Marci <vormar at gmail.com> >> >> Dear Myang, >> >> Ive found an easy but dirty way that should work: >> just change variable exx_fraction = 0.25_DP to whatever you want in >> row no. 349 of file functionals.f90 in espresso_dir/Modules/ and do a >> "make pw" (my espresso version is 4.0.3). >> As you can see you need to recompile espresso each time you want to >> change the mixing parameter. >> A better solution would be to add a new flag to the input parameters. >> >> Yours sincerely, >> >> Marton Voros >> -- >> physicist student @ >> Department of Atomic Physics >> Budapest University of Technology and Economics (BME) >> Budafoki ?t 8., H-1111, Budapest, Hungary >> vormar_at_gmail_dot_com, vm776_at_hszk_dot_bme_dot_hu >> >> 2008/12/10 ?? <vcuteym at 126.com> >> > >> > Hi, everyone >> > The "PBE hybrid functional" is given as: >> > Exc(PBE)=a*Ex(HF)+(1-a)*Ex(PBE)+Ec(PBE). There is a weight parameter "a" >> > in the range (0,1), and PBE0 is for a=0.25. How can I change the parameter >> > "a" in the input file of PWSCF code? >> > "Phys. Rev. Lett. 101, 106802 (2008)" and "Phys. Rev. Lett. 101, 046405 >> > (2008)" >> > have changed parameter "a" in order to make the bandgap value of some >> > semiconductors agreed with experiment. >> > thanks >> > myang >> > >> > Tel:?86-010-6275-7594 >> > Email: vcuteym at 126.com >> > School of Physics >> > Peking University >> > Beijing, 100871 >> > China >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Hai-Ping Lan > Department of Electronics , > Peking University , Bejing, 100871 > lanhaiping at gmail.com, hplan at pku.edu.cn > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
