[Wien] difference in forces from mini and scf calculations

[Seyed Javad Hashemifar]

Dear Fhokrul
Since basis sets in APW/LAPW methods depend on the atomic positions, force
calculations in these methods needs a
special correction called Pulay force [Physics Letters A, Volume 299, 2002,
413] Since calculation of this important correction is somewhat time
consuming, in normal scf calculations that accurate forces are not crucial,
wien2k does not calculate pulay force and print the calculated forces
without this correction (partial forces). But when you are doing mini
calculation or if you change the first line switch of case.in2 input file
from TOT to FOR in a normal scf run, then the Pulay correction is applied to
the calculated force (total force).
Regards
S. Javad Hashemifar

======================================
Seyed Javad  Hashemifar
Physics Department, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel: +98 311 391 2375     Fax:+98 311 3912376
Email:  hashemifar at cc.iut.ac.ir
Homepage:  http://hashemifar.iut.ac.ir
---------------------------------------------------------------------------


2011/6/22 Md. Fhokrul Islam <fislam at hotmail.com>

>  Hi Marks,
>
>       Thanks for your reply. Let me clarify my question little bit more.
>
> 1) I have optimized the slab using mini.
>
> 2) I have took this optimized case.struct file from mini calculation,
> initialized
>     a job for wein2k and run scf calculation.
>
> But when I check the force on the same atom here is what I get.
>
> case-1: From mini calculation:
> grep :FGL073 *mini|tail -1
> :FGL073:  73.ATOM                 0.233000000     0.045500000
> 4.378500000 total forces
>
> case-2: From scf calculation:
> grep :FGL073 *scf | tail -1
> :FGL073:  73.ATOM                -1.725500000    -0.171500000
> -301.077000000 partial forces
>
> My question is why there is difference in force even though in both cases I
> am using the same
> structure. In the 2nd case, I have slightly larger RMT and k points. Is it
> the reason for this
> difference or I am comparing totally different things.
>
> Thanks,
> Fhokrul
>
>
> ------------------------------
> Date: Tue, 21 Jun 2011 22:18:38 -0500
> From: L-marks at northwestern.edu
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] difference in forces from mini and scf calculations
>
> You do not provide enough information, so all amyone can do is guess.
> My guess: you are confusing the valence corrected forces (total at the end
> of case.scfm) and the uncorrected forces (partial). Mini works with the
> corrected forces.
> On Jun 21, 2011 8:40 PM, "Md. Fhokrul Islam" <fislam at hotmail.com> wrote:
> >
> > Hi Prof Blaha,
> >
> > I optimized a slab using mini and it worked fine (forces on atoms were
> reasonably small) .
> > But when I used the optimized structure from mini calculations and run
> scf calculations (with
> > energy and charge convergence) the forces on atoms increases even after
> energy is converged.
> > So my questions are:
> >
> > 1. why forces increases even though I am using exactly the same structure
> from mini calculations?
> >
> > 2. how does it effect the calculated properties such as DOS, magnetic
> moments? I mean should I
> > trust these numbers that I have calculated from scf calculations?
> >
> > I have tried looking for the answer in the mailing list but unfortunately
> I couldn't find one. I would
> > appreciate any comment from you.
> >
> >
> > Thanks,
> > Fhokrul
> >
> >
>
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