[Wien] Electron density energy cut off

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Fri Oct 22 09:56:47 CEST 2004


> is it possible to select  not only a lower bound but also an upper bound
of
> the energy in case.in2 for electron density calculation?

At first sight, I would think you calculate it once with the lower bound you
want, then a second time with the value of the upper bound as lower bound in
case.in2, and then subtract both results (for which you probably will have
to write a small piece of code).

Stefaan




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