I wanted to do the buckling of CNT at 0K. When I’m trying it with NVT it is showing Nan which is understandable.
But when I’m trying with NVE and langevin thermostat, the temperature is shooting up like anything. How can I ensure 0K, and a simulation with no heat dissipation,i.e., whatever energy supplied is converted to strain energy and not thermal.
Regards
It is not possible to do MD at 0K. Nothing moves at 0K. You have to use minimize. Axel.
Thank you. But it is not possible to miimize with a load or displacement acting on it right? So does that mean, I have to loop MD with the given force/displacement conditions with temperature close to zero and then minimize till I’m satisfied?
Thank you. But it is not possible to miimize with a load or displacement
acting on it right? So does that mean, I have to loop MD with the given
false.
force/displacement conditions with temperature close to zero and then
minimize till I'm satisfied?
no. but by definition a minimization is not connected to any time evolution.
so you can do a sequence of minimizations, and - of course - you can strain
your system any which way you like. the displace_atoms lets you move atom
in any way you want. it is your job, to do this in a physically meaningful way,
however, and to maintain the load, you have to cancel out all forces on the
atoms that create the load, or else the system will relax in its entirety.
you are - by far - not the first person trying to do this kind of thing, i would
suggest to search through the mailing list archives for (successful) example
inputs or discussions on that subject and how to do it well or better.
cheers,
axel.