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Re: [lammps-users] Van der Waals interlayer potential of graphenite structures: Lebedeva model
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Re: [lammps-users] Van der Waals interlayer potential of graphenite structures: Lebedeva model


From: Steve Plimpton <sjplimp@...24...>
Date: Mon, 6 Nov 2017 10:48:30 -0700

Hi - thanks for working on a new potential.  However, I doubt others
are going to check your work.  Re: derivatives being correct, if you
can run with good energy conservation, that's typically an indication
your forces are consistent with the energy.

Why you are confident it is correct, I suggest you submit all the
files as a pull request on LAMMPS GitHub, and they will be
examined for inclusion in LAMMPS.

Thanks,
Steve

On Fri, Sep 22, 2017 at 7:04 AM, Zbigniew Kozioł <softquake@...24...> wrote:
Dears,

As I noticed we have in LAMMPS one more interlayer potential for graphene, Kolmogorov-Crispy.

And I tested one even more, which I call for convenience Lebedeva potential.

I did implement it in LAMMPS. However, was it done correctly? The potential itself seems to work as it should, I had another way to check it out. I am less certain if derivatives in the code are implemented correctly.

I attach a tar file. It contains PDF with the equation itself, calculating derivatives, links to original articles of Lebedeva et al.

TAR contains also C code, lebedeva.cpp and lebedeva.h, as well potential file CC.Lebedeva, with parameters (taken from the original article).

All this should be used from LAMMPS scripts in the same way as kolmogorov-crispy.

Would someone be interested / willing to have a look there?

Regards,
zb.
P.s.: Of course, if all that works properly, I would not mind the code to be included in distribution.

--
Zbigniew Kozioł, PhD,
National Center for Nuclear Research,
Materials Research Laboratory,
05-400 Otwock-Świerk, Poland
http://nanophysics.pl
mobile: +48 507 330 216


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