[Pw_forum] visualization of the orbitals produced with the hybrid functional

[Alexey Akimov]

Dear all,

I calculated the charge density for some KS orbitals(lets say HOMO and LUMO) - using the pp.x program and the converged scf reslts for PBE and PBE0 functionals. The orbital energies obtained with the PBE0 give much better estimate for the band gap than those obtained with the PBE, what is expected. However I also expected to see some (substantial or at least minor) difference of the orbitals (the spatial localization of the corresponding charge densities), produced by PBE vs. PBE0 functionals. Yet when visualizing they look quite the same. So is this a problem of the pp.x (which probably only accounts for the part of the density produced with the "pure" part of the PBE0 functional), is this something more fundamental what leads to similar orbital-projected charge densities of the pure and hybrid functionals or is this something I missing in the input files? I copy my input for pp.x below.

 &inputpp
    prefix  = 'x'
    outdir = './'
    filplot = 'tmp.dat'
    plot_num= 7
    kpoint=1
    kband=222
 /

 &plot
    nfile = 1
    filepp(1) = 'tmp.dat'
    weight(1) = 1.0
    iflag = 3
    output_format = 6
    fileout = 'x-KS_222.cube'
 /



Thank you,
Alexey






-- 
Dr. Alexey V. Akimov

Postdoctoral Research Associate
Department of Chemistry
University of Rochester

aakimov at z.rochester.edu