[DFTB-Plus-User] Barostating problem

[ACHYUT SUBEDI]

Hello everyone,

I am here to ask one problem regarding the barostating in DFTB+ MD. I am
doing MD for a periodic system with 768 atoms in it. Before doing MD, I
relaxed the system and started doing MD with the following barostating
script.

  Barostat = {
Pressure [pa] = 101325.0
Timescale [fs] = 50
Isotropic = Yes
  }

which is basically trying to simulate the system at atmospheric pressure or
0Gpa pressure. The pressure converges well as shown in the attached file
but the problem is the pressure converges to -2Gpa. How can I control the
pressure in the system? What could be the reason that the pressure is not
converged to 0 but -2Gpa?

Thank you so much for your time and hoping to get the solution to my
problem.
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