[QE-users] effective charges sum far from zero

[Ronald Cohen]

OK, AFM is better, with a 16x16x16 k-points giving
Sum Z=

-0.593270 -0.008650 -0.058780

-0.003160 -0.376400 0.020880

0.005240 0.009030 -0.409380

for 42 atoms in the 5-fluoroferrocene example.

Here are my conclusions:

1. asr is broken. It doesn't do anything.
2. FM is broken and does not converge to reasonable numbers even for plain LDA.
3. Using tot_magnetization (in nscf or scf before ph.x) breaks any spin-polarized calculation for ph.x.
4. Whether AFM and DF2 in general are accurate is hard to so--Z* cannot be systematically converged to sum to zero.

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, 8:10 PM -0400, Ronald Cohen <rcohen at carnegiescience.edu>, wrote:
> 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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