[QE-users] [SUSPECT ATTACHMENT REMOVED] effective charges sum far from zero

[Ronald Cohen]

I tried ONCV pseudopotentials with a large cutoff (120 Ryd) and does not improve significantly:

Sum Z=

-0.669140 -0.014610 -0.031590
-0.009420 -0.407320 -0.026370
0.019900 -0.028560 -0.384400

This is for 112 koints, 6x6x6, and 1e-12 convergence, so should be better than that.

Sincerely,

Ron

---
Ronald Cohen
Extreme Materials Initiative
Carnegie Institution for Science
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
rcohen at carnegiescience.edu
office: 202-478-8937
skype: ronaldcohen
twitter: @recohen3
On Aug 11, 2021, 10:30 AM -0400, Paolo Giannozzi <p.giannozzi at gmail.com>, wrote:
> On Tue, Aug 10, 2021 at 3:51 AM Ronald Cohen <rcohen at carnegiescience.edu> wrote:
>
> > > I attach old and new (in the tar file)  runs.
> >
> > sure you did, but the mailing list server did not like your tar file and ate it.
> >
> > Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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