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

[Kazume NISHIDATE]

Dear Anadani,

> I am performing an AIMD simulation of metallic alloys and
>  encountering huge pressure(~50 to -50 Kbar) fluctuations,

It may be normal depending on how many atoms you are using in your
system.

In MD simulation, temperature and pressure are measured in ensemble
average. If you do not have enough atoms in your system, say under 100
atoms, you must 'average' physical/chemical quantities over many time
steps. This is the Ergodic theorem.



> 2024/03/16 20:17、Jayraj Anadani <jayrajanadani at spuvvn.edu>のメール:
> 
> hello Paulatto,
> but in cell_dynamics all options for pressure control are for vc-md and vc-relax. and i want to control pressure during ion_temperature=reduce-T option.
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西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
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