Hi,
I am encountering this strange problem. When I create the structure and minimize it, working temp is 0 but if I input the structure and it reads the coordinates, I am getting 600K as a temperature for minimization. Can you please let me know the cause of this and how to get rid of it?
Here are two input files:
Hi,
I am encountering this strange problem. When I create the
structure and minimize it, working temp is 0 but if I input the
structure and it reads the coordinates, I am getting 600K as a
temperature for minimization. Can you please let me know the cause of
this and how to get rid of it?
the temperature is computed from whatever kinetic energy,
i.e. velocities and masses, your atoms have.
you can use the velocity command to change it.
however, the temperature should be _no_ consequence for
minimization. a minimization always corresponds to 0K.
axel.
Axel is correct - the temperature is ignored
during minimization. Does your data
file have velocities defined? That would
explain why you get a T of 600K after
you read it in.
Steve