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
