[Pw_forum] Reach the desired temperature with MD

[Wei Li]

Hello All,

I want to let the structure reach the desired temperature, i.e., 300 K, and
then get the trajectory from constant MD based on the thermal equilibrium
structure.

How should I do that?

Do I just need to set the IONS tag in the QE input like this:
 &IONS
    ion_dynamics='verlet',
    ion_temperature='rescale-v',
    tempw=300,
    nraise=4,

Then I need to disregard the initial part of the trajectory, and use the
trajectory with temperature equilibrated around 300 K?

Is there any other points I need to pay attention to?

thanks

Wei

-- 
*Wei Li*
PhD student
State Key Lab of Theoretical & Computational Chemistry
Institute of Theoretical Chemistry
Jilin University
Changchun, 130023
P.R. China
Email: liwei0099 at gmail.com
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