[Pw_forum] How to change the weight parameter in hybrid functional?
lanhaiping at gmail.com
Thu Dec 11 00:16:25 CET 2008
Your scheme seems wonderful to be consistent with literature.
But my wonder is how to adapt the related pseudopotentials ?
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 út 8., H-1111, Budapest, Hungary
> vormar_at_gmail_dot_com, vm776_at_hszk_dot_bme_dot_hu
> 2008/12/10 杨茂 <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
> > 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
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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