Dear User,
I am using vashishta potential for amorphous SiC. I used lammps veshishta potential parameter that given in literature. I relaxed the structure at zero pressure. The relaxed volume increased more and did not reproduce correct structure. Here, I have attached SiC.vashishta parameter file. Kindly help me how I resolve this issue. Thanks in advance.
Regards,
Abbas
CSi.vashishta (1.62 KB)
Vashishta-SiCpot-JAP070.pdf (1.95 MB)
Looks like there are mistakes in your potential file. I haven’t checked in detail but you may want to try first using the potential file distributed with lammps, which is under potentials/SiC.vashishta.
Arthur
It looks like you took the potentials/SiO.1990.vashishta file and tried to convert it to Si/C. And most of the numbers are identical to potentials/SiC.vashishta, except for a few that are different. Why the differences? Why did you not just use the potentials/SiC.vashishta file?
Aidan
Dear User,
I put all parameters in own SiC.vashishta potential file in attached reference file. I got it and try to use these potential parameters. Thank you so much for all your kindness.
Regards,
Abbas