[QE-users] Analysis of ".evp" File generated by cp.x code in quantum espresso

[Jayraj Anadani]

thank you


On Thu, Sep 29, 2022 at 7:19 PM Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
wrote:

> Hi, Jayraj Anadani:
>
> I assume you want to perform a molecular dynamics (MD) simulation.
>
> First perform the MD without the temperature regulation (NVE ensemble)
> and plot the total energy (ionic kinetic energy + potential energy)
> with respect to the time steps, say up to the 10000 time steps.
>
> If the quantity is almost flat for the long time steps, you are doing
> a correct MD calculation. If it shows a slat, there is something wrong
> with your calculation.
>
>
> > Could you tell me if my simulation is going in the right direction? or
> not ?
>
>
>
> I’m not sure the meanings of the abbreviations in the legend of your graph.
>
> At least, the ‘Kelectron’ must be the kinetic energy of the electron in
> the a.u. (Ry) unit.
> But the energy of electron part is not a conserved value in your MD
> simulation.
>
>
>
> 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/
>
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