Hi,
You can compare BNC_Kinaci_2012.txt with the corresponding LAMMPS file
BNC.tersoff. They should be very similar. Then you can try to translate the
LAMMPS SiCGe.tersoff file to a GPUMD file. If you still have problems, you
can present what you have tried here in more detail.
Alex should be able to help on this.
I did not get your second question about SW as in your title.
Zheyong
"소순성" <soonsung2001@xxxxxxxxxx> 于 2020年1月8日周三 18:24写道：
Hello, all users for GPUMD.
I want to set up the tersoff potential file with SiCGe potential (J.
Tersoff Phys. Rev. B 39, 5566)
So, I tried with the reference (BNC_Kinaci_2012.txt) in the potential
folder in GPUMD, which was only one that used three atom-type potential.
But its parameter in BNC_Kinaci_2012.txt file looks somewhat weird
compared to its original paper (Alper Kınacı, Phys. Rev. B 86, 115410,
2012).
Although the manual in main homepage say 'you can guess' , but it is hard
to set up. How can I write the three atom type Tersoff potential file?
