[QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

[Jayraj Anadani]

Hello QE community,
I am performing an AIMD simulation of metallic alloys and encountering huge
pressure(~50 to -50 Kbar) fluctuations, i wanted to set pressure around
zero during NVT simulations with temperature reduction(reduce -T)or
rescaling. Currently, I'm manually adjusting the box size after each
certain MD steps (nstep-200) to fix this. Is there an automated way to
maintain constant zero pressure?  The barasat is available for NPT
simulation but i am using "reduce -T" option so i can't do NPT simulation
way.
Or i can change some part of script in "dynamics_module.f90".

Thanks
Regards

Jayraj Anadani
SPU Research scholar
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