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

[Kazume NISHIDATE]

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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