It is very easy. Just prepare a file called SiC_Soonsung_2019.txt with the
following content:
tersoff_1989 2
1393.6 430.0 3.5333 2.2407 1.5724e-7 0.72751 38049.0 4.3484 -0.930 1.8 2.1
1.8308e3 471.18 2.4799 1.7322 1.1000e-6 0.78734 1.0039e5 16.217 -0.59825
2.7 3.0
1
row 1: Graphene_Lindsay_2010_modified.txt
row 2: Si_Tersoff_1989.txt
row 3: check the manual to see what does it mean.
Zheyong
On Fri, Sep 27, 2019 at 7:12 PM "소순성" <soonsung2001@xxxxxxxxxx> wrote:
Thank you Zheyong Fan for using this good GPUMD program.
Have good weekend~!
I have a last question of this week.
If I want to use 'Graphene_Lindsay_2010_modified.txt ' for C-C bonds and
'SiC_Tersoff_1989.txt'
for C-Si bonds,
that is, the system that one of C atoms in pristine graphene is
changed to Si so that
C-C bond -> Graphene_Lindsay_2010_modified.txt
C-Si , Si-Si bond -> SiC_Tersoff_1989.txt
Then, how can I set the potential command in GPUMD?
Soonsung.
