[Pw_forum] high energy bands
chenhanghuipwscf at gmail.com
Tue Feb 19 16:01:54 CET 2008
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
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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