Dear Fan,
Thank you for kind answer~
In fact, I tried to calculate the thermal conductivity of buckled arsenene
(b-arsenene) using Stillinger-Weber potential by Jin-Wu Jiang from the book
"Parameterization of Stillinger-Weber Potential for Two-Dimensional Atomic
Crystals"
It is one-type atom potential and potential parameters for LAMMPS are denoted as
As-As-As
e (eV) σ (Å) a λ γ cosθ(h) A B p
q Tol
1.000 0.482 6.349 14.845 1.000 -0.034 6.418 367.693 4 0 0.0
So I set up the potential file like:
sw_1985
1.000 14.845 6.418 367.693 6.349 1.000 0.482 -0.034
but I did not work. What is the problem with it???
--------- 원본 메일 ---------보낸사람 : Bruce Fan <brucenju@xxxxxxxxx>
받는사람 : <gpumd@xxxxxxxxxxxxx>
제목 : [gpumd] Re: About Tersoff potential with 3-atom type and problem with
Stillinger-Weber potential for As
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?
