A query

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)

Dear Developers and Users,

Please do not consider my previous email. Sorry about that.
I think I Could find from where the problem has originated.

Thanks in advance