[Pw_forum] Re: cut-off radius for radial integrations

[Virginie Quequet]

Sorry, I make a mistake with the subject in my reply.
I post it again.


  
I mean that the two pseudo-potentials for Si given with espresso
SiPBE_nc.UPF and Si.vbc.UPF have their non-local part cut at 10 a.u.
(only 957 points on a mesh of 1141 for SiPBE_nc.UPF and only 359 points
on a mesh of 431 for Si.vbc.UPF). So when I use one of this
pseudo-potential and change rcut, nothing happens, but if I use instead
a pseudo with non-local part cut at 80 a.u., I see the difference.

Best regards

Virginie Quequet


From: Paolo Giannozzi <giannozz at nest.sns.it>
Organization: Scuola Normale Superiore
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Re: cut-off radius for radial integrations
Date: Tue, 22 Feb 2005 23:16:35 +0100
Reply-To: pw_forum at pwscf.org

On Tuesday 22 February 2005 14:46, Virginie Quequet wrote:

> I tried for silicon with the input of example01 (david) with a
> pseudo-potential with non-local part defined up to 60 a.u. 

I don't see any significant difference in results for 4 < rcut < 60 in
PW/setup.f90. What do you mean exactly by 'a pseudo-potential
with non-local part defined up to 60 a.u.' ?

Paolo