Dear Developers and Users,
I am simulating a reservoir connected to the multilayer nanoporous graphene. I’d like to make use of Tersoff potential for modelling the interactions between C-C (the graphene layers). I’ve done a small test with the output as follows
Step Temp PotEng TotEng Press Volume
0 265.5208 2.750537e+08 2.7505907e+08 1.3415411e+09 56323.578
500 176.99911 2.73911e+08 2.7391458e+08 1.3358839e+09 56323.578
1000 176.99911 2.7389849e+08 2.7390206e+08 1.3358263e+09 56323.578
1500 176.52164 2.7389803e+08 2.739016e+08 1.3358253e+09 56323.578
2000 176.42368 2.7389964e+08 2.7390321e+08 1.3358341e+09 56323.578
The Potential and total energy and also pressure are very large, even though the temperature goes fine.
My question is that does it make sense?
BTW, everything goes fine when I consider the C-C (the graphene layers) as rigid.
I attached my input script here. Please kindly find the attached file.
Thanks in advance
input.script (3.35 KB)