[Pw_forum] high energy bands
stojic at sissa.it
Tue Feb 19 16:31:07 CET 2008
I would guess that at 15 eV above the Fermi level, you are really at the
limit for good pseudopotentials, although chances are that it is not bad
at all. To be sure, maybe you could compare the bands with some reliable
all-electron calculation. If you find them unacceptable, you would have to
create a new pseudopotential...
Hope this helps,
On Tue, 19 Feb 2008, alan chen wrote:
> Dear PWSCF users,
> Since I need to do an integral which involves atomic projected DOS from
> negative infinity to positive infinity, in principle I need to calculate all
> the bands. In practice I include many bands so that the integral hopefully
> converges well.
> My unit cell is composed of 82 atoms and I calculate 800 bands. I am
> just curious to ask whether those bands (their eigenvalues and eigenvectors)
> with very high energies (~15 eV above Fermi level) are reliable or not.
> Departement of Physics, Yale
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