[Pw_forum] cut-off radius for radial integrations
virginie.quequet at polytechnique.fr
Thu Feb 17 16:22:10 CET 2005
I try to change to 60 a.u. the cut-off radius for radial integration,
which is put to 10 a.u. in the code (rcut variable). It seems to me that
it should change very little the results, but it is not the case. The
pressure change a lot and when I try to find the equilibrium lattice
parameter, the pressure is like a sinusoide and the minimum of the
energy is so far that I didn't continue searching it.
My pseudopotential is definied up to 60 a.u, so I don't understand why
the calcul is so false.
Do you have a clue?
Virginie Quequet <virginie.quequet at polytechnique.fr>
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