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

[Lorenzo Paulatto]

Dear Anadani,
Check the cell_dynamics input variable and related. <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1127>


Kind regards.



On March 16, 2024 10:51:01 AM GMT+01:00, Jayraj Anadani <jayrajanadani at spuvvn.edu> wrote:
>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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