[QE-users] Lattice parameters at finite temperature

[Md. Jahid Hasan Sagor]

Hi,

Thank you so much for your suggested paper and opinion!

Best
Jahid

On Sat, Jun 8, 2024 at 9:31 PM Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
wrote:

> Dear Jahid Hasan
>
> I don't use cp.x and the following are just general notes for users.
> In the Parrinello-Rahman method, we can define a fictional "temperature"
> for the cell. Refer to equation (3) in the article [1]. The third term on
> the right-hand side corresponds to the kinetic energy of the cell. As a
> result, we can determine the "cell temperature." You can also control it
> using an appropriate temperature control method. The cell temperature is
> not a true measure of temperature, but can be adjusted to reach a stable
> state gradually.
>
>
>  [1] M. Parrinello and A. Rahman, Phys. Rev. Lett. 45 (1980) 1196.
>
> > 2024/06/09 6:10、Md. Jahid Hasan Sagor <md.sagor at maine.edu>のメール:
> >
> > Hi,
> >
> > To extract lattice parameters of Si/GaAs at finite temperature, we can
> apply NPT (vc-cp) using CPMD. My question is, do we have to set the desired
> finite temperature at both of &ION and &CELL card?
> >
> > To me, Only  set temperature  under &ION card should be enough, as I am
> thinking only ion is the physical quantities. Do you have other opinions
> for this?
> >
> > I tried NPT for Silicon and after 60000 steps, I have found that CELL
> temperature is not converging at the set temperature under &CELL card, but
> &ION temperature converged within 3000 steps.
> >
> > Please advise me if I am wrong.
> >
> > Thank you
> >
> > Best
> > Md Jahid Hasan
> > PhD Student
> > Mechanical Engineering
> > University of Maine
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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
> 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
> Phone:+81-19-621-6391
> kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
> https://sites.google.com/site/nisidatelab/
>
> _______________________________________________
> 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
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