|From:||Zbigniew Kozioł <softquake@...24...>|
|Date:||Fri, 22 Sep 2017 15:04:04 +0200|
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
Description: Unix tar archive