SiC potential

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1

Dear Javier,

Attached please find files gw.tar (contains pair potentials functions and file style_pair.h), Be careful, style_pair.h corresponds to version 28Jun14. It could be modified in newer lammps version. Actually, you just need to copy one line from this style file to the existing one.
I also attached input file and SiC.gw and SiC.gw.zpl file with potential parameters.

Please let me know if it will work.

Note: According to original publication the ksi value should be symmetrized, however, it equally works without

symmetrisation and reproduces the defects properties …

Please let me know if you find any errors.

Best,

German

gw.tar (50 KB)

in.gw_zbl (2.63 KB)

in.prf (1.69 KB)

SiC.gw (2.05 KB)

SiC.gw.zbl (2.19 KB)

2

german,

i have updated your files to be compatible with the latest development version of LAMMPS and did a little cleaning up and integrated them into my development branch for LAMMPS. i am attaching those updated files.

in order to have them included in the official LAMMPS distribution, two more steps are required:

  • documentation files, similar to pair_tersoff.txt and pair_tersoff_zbl.txt and their embedded formula as latex files (as in Eqs/pair_tersoff_*.tex)
  • references for the parameters to be added in the first line of the potential files.

if you could provide those, i can send the whole thing to steve and he’ll very likely include it.

thanks,
axel.

lammps-gw-up-to-date.tar.gz (9.08 KB)