[Pw_forum] I can't print my bands
Paolo Giannozzi
giannozz at democritos.it
Fri Mar 27 18:33:12 CET 2009
Pieremanuele Canepa wrote:
> Pwscf also print the highest occupied and the lowest unoccupied band
> when you treat your system like an insulator using fixed ?
of course it doesn't: by default, with fixed occupancies one
calculates only occupied states. The code could print the
highest occupied orbital energy, but this contains zero bits
of information, since the zero of the energy is undefined
P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy
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