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
