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

[Jayraj Anadani]

Hello Paulatto,
I am doing MD calculation using pw.x.
first i melt my system at high temperature and then using "reduce-T"
option, i am quenching the system. But during quenching my pressure
fluctuates largely (as i mentioned). This is can be done under NVT ensemble.
If i will use NPT ( cell_dynamics) then i can't use "reduce-T" option and i
couldn't quench the system.
I just want to make zero pressure oscillation during md calculation by
setting ion_temperature=reduce-T option. And i am varying temperature from
1000 K to 900 K to 800 K upto room temperature 300K.

I hope i make it clear.

Thanks

Regard
On Sat, 16 Mar, 2024, 6:26 pm Lorenzo Paulatto, <lorenzo.paulatto at cnrs.fr>
wrote:

>
> On 16/03/2024 12:17, Jayraj Anadani wrote:
>
> 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.
>
> Dear Jayraj,
>
> it is not very clear what you want to do. You can have constant NVT, or
> NVE or NPT, or NPE. But it looks to me that you want constant instantaneous
> P and V, which is impossible as P is a macroscopic quantity, it only makes
> sense on average.
>
> kind regards
>
>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240316/ff4d58bf/attachment.html>