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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081211/c220b724/attachment.htm
