Re: [potfit-users] Inconsistent cut-off in the embedding functions after fit

[Sayan S. <say...@br...>]

Hi,

Last month we spoke about possible errors during converting the final
potential in the LAMMPS format (when using the tabulated format), however I
just wanted you to know that I decided to use analytic potential right now.
So while the error might still persist, it is not urgent, at least for me.

Best
Sayan

Sayan Samanta
Ph.D candidate
Materials Science | School of Engineering
Brown University
Providence, RI 02912 USA
+1 (401) 699-1340


On Thu, Apr 8, 2021 at 11:21 AM Daniel Schopf <sch...@gm...> wrote:

> Hi Sayan,
>
> I don't see any particular issue with your input data, but I think
> I understand your issue. After reading the LAMMPS documentation
> a little more thoroughly I think I should be able to come up with
> some changes which might help you. This may take a couple of days,
> I will let you know when they can be tested.
>
> Best regards,
> Daniel
>
> Am Freitag, 26. März 2021, 17:11:54 CEST schrieb Sayan Samanta:
> > Hi Dr. Daniel,
> >
> > Thanks for you response. Quite understandably you have a busy schedule
> and
> > tad bit delays are absolutely okay.
> >
> > So to explain the problem a bit more, I have attached my parameter file,
> my
> > initial potential, my final potential and the log file which shows the
> > issues. Below I also explain the problem a bit in detail if it helps you.
> >
> > If you look at the last 3 functions in both the endpot and startpot (the
> > embedding functions) (a Zr-Cu-Al system).
> >
> > Startpot:
> >
> > I have used the tabulated format 3, for the embedding functions I have 11
> > points equally spaced between 0 and 1 (as indicated on the top of the
> file).
> >
> > Endpot:
> >
> > The output is in tabulated format 4, here you see the last 3 x values in
> > the (x,y) pair in the embedding functions is not same
> >
> > 8.9343021666604872e-01 -3.6918050791576595e+00
> >
> > 9.0418686713284180e-01 -3.2943141771239048e+00
> >
> > 9.9999999999999978e-01 -5.9976263285993658e+00
> >
> > I think this is not allowing the lammps potential to be written as
> > mentioned in the log file.
> >
> > Potential in format 3 written to file Zr-Cu.endpot
> > Potential plotting data written to Zr-Cu.plot
> > [WARNING] LAMMPS potential cannot be written due to inconsistent cutoff
> > distances!
> > [WARNING] Embedding function 10 is cut off at 0.904187 instead of
> 0.893430.
> >
> > Again, thanks for your inputs.
> >
> > Best
> > Sayan
> >
> > Sayan Samanta
> > Ph.D candidate
> > Materials Science | School of Engineering
> > Brown University
> > Providence, RI 02912 USA
> > +1 (401) 699-1340
>
>
>
>
>
> _______________________________________________
> potfit-users mailing list
> pot...@li...
> https://lists.sourceforge.net/lists/listinfo/potfit-users
>