Hi,
Just want to give some quick feedback and I can give more details tomorrow.
In what way is the sw_1985 potential not working? If you are copying the
contents of the input file to email verbatim, then you may be missing a number
after the potential type definition.
sw_1985 1
1.000 14.845 6.418 367.693 6.349 1.000 0.482 -0.034
The number '1' specifies that the potential file is for a single-element
system. You will see this convention in all potential files included in the
GPUMD package, but perhaps the documentation is not updated. I have not checked
your translation from the LAMMPS format to GPUMD.
To create the BNC Tersoff potential by Kinaci, I translated all parameters from
the BNC.tersoff file directly to the BNC_Kinaci_2012.txt file. You are correct,
the numbers you are concerned about (first three lines of BNC_Kinaci_2012.txt)
are not included in the original paper. This is because the N-N and B-B
interactions are not parameterized for in that paper (first three lines are B-B
interactions). The LAMMPS potential file was written by one of the BNC paper's
authors. The LAMMPS file has other publications listed which may help or, if
not, you can email the owner of that LAMMPS potential file. Personally, I
wouldn't worry about the origin of those numbers too much because you're only
trying to use the BNC Tersoff potential as an exercise in translating LAMMPS to
GPUMD which will ultimately help you make the SiCGe GPUMD potential file.
Let me know what you learn or if there are more problems.
Regards,
Alex
-----Original Message-----
From: gpumd-bounce@xxxxxxxxxxxxx <gpumd-bounce@xxxxxxxxxxxxx> On Behalf Of "???"
Sent: Wednesday, January 8, 2020 4:30 PM
To: gpumd@xxxxxxxxxxxxx
Subject: [gpumd] Re: About Tersoff potential with 3-atom type and problem with
Stillinger-Weber potential for As
Importance: High
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-Ase (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???
P.S
I referred the paper by kinaci (PHYSICAL REVIEW B 86, 115410 (2012)) and
compared the BNC_Kinaci_2012.txt file.
However, the first 3 lines in BNC_Kinaci_2012.txt file is the parameters that
I never saw in the paper.
what do those lines mean for?? What the atom description does they mean for?
