[Pw_forum] SCF Correction Too Large ...

[Sonu Kumar]

Hi all,

please see this link.
http://www.democritos.it/pipermail/pw_forum/2011-December/022879.html

hope, it helps.

==========================================
Sonu Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==========================================


On 06/22/2012 12:59 AM, Vic Bermudez wrote:
> >       Here is my question. When I further reduce the threshold to 10^-8
> I get
> > essentially the same energy (-19483.4930127352 Ry) as for 10^-7, but I
> still
> > get messages about the correction being too large. Upon convergence (at a
> > 10^-8 SCF threshold) the message gives: Total force =     0.001688
> Total
> > SCF correction =     0.000449
> >       If I'm getting nearly-identical final energies for SCF thresholds
> of 10^-7
> > and 10^-8, is there really still a problem at 10^-8 ?
> >       Thank you in advance for your help and advice.
> >
> > Best Wishes,
> > Vic Bermudez
> >
> > Victor M. Bermudez
> > Code 6876
> > U.S. Naval Research Laboratory
> > 4555 Overlook Ave., S.W.
> > Washington, DC 20375-5347
> >
> >    Phone: 202-767-6728
> >    FAX: 202-767-1165
> >    E-mail: victor.bermudez at nrl.navy.mil
>
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