[Pw_forum] cut-off radius for radial integrations
giannozz at nest.sns.it
Fri Feb 18 14:56:32 CET 2005
On Thursday 17 February 2005 16:22, Virginie Quequet wrote:
> I try to change to 60 a.u. the cut-off radius for radial integration,
you shouldn't: the radial integration is performed on short-range
functions only. Beyond 10 a.u. all you have is numerical noise.
> 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.
please provide a test case (input and output)
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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