Im rather new to lammps, but i rly like it cuz it provides so many possibilities...maybe too many for me ^^
I've been trying to relax system containing a single edge dislocation (in fcc Ni, which i've created by removing two (110)-half planes and subsequent stretching) using nvt and npt... However, its really hard to get rid of the pressure fluctuations...maybe my whole approach is wrong? How is it usually done? Can anybody pls give me just a single working example script? I've been searching for days now without any success...
thx in advance
If the volume is fluctuating by significant amounts,
then you’re doing it wrong. E.g. too small a time constant
or too small a system. The pressure can fluctuate w/out
large volume changes if the system is hard, like a solid.
Better yet, don’t use NPT until you know you have a stable
system. Use NVE, then NVT first.