[Pw_forum] cut-off radius for radial integrations

Paolo Giannozzi 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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