[Pw_forum] total projections < 1
jhouska at kfy.zcu.cz
Sat Nov 7 14:15:35 CET 2009
am wondering about the following problem: using calculated file
"Projections", I made a sum for each electronic state over all atoms
(211 occupied + 43 unoccupied states, amorphous insulator).
(1) For low energy states, the sum is sufficiently close to 1.00 (>0.99).
(2) However, several states below Fermi level the sum starts to
decrease almost monotonously with increasing energy, being around 0.80
only for the highest unoccupied state calculated. Please does it
indicate a problem, or is it what I have to expect for some reason?
Thanks a lot!
Department of Physics
University of West Bohemia
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