dump custom / fx fy fz, wrong fx,fy,fz

I doubt that the forces are wrong, else the code
could not do Tersoff dynamics correctly. You are running
with a temperature of 0.05 degrees Kelvin, which means
you would have to run a lot of timesteps to equilibrate
your system. I suggest running at a higher Temp, or
using the minimize command to redue the force, then
see if they are values that you like.


2011/4/13 Süle Péter <[email protected]>: