Dear QE experts,
I want to generate metallic glasses through qe. I am using the md calculation
in the pw.x module. It consists of three processes, calculating 5000 steps in
the case of 1500 K, reducing the system temperature by 500 K every 20 steps, a
total of 30,000 steps, and finally calculating 5000 steps at 300 K.
One question is how to link these three processes. I don't know how to import
the 1500 K calculation results into the cooling process for calculation.
Similarly, the second process to the third process has similar problems.
In the cp.x module, I found the AUTOPILOT function. This feature allows for
temperature changes during the simulation.
AUTOPILOT
on_step = 31 : dt = 5.0
on_step = 91 : iprint = 100
on_step = 91 : isave = 100
on_step = 191 : ion_dynamics = 'damp'
on_step = 191 : electron_damping = 0.00
on_step = 691 : ion_temperature = 'nose'
on_step = 691 : tempw = 150.0
ENDRULES
However, the md calculation in the pw.x module does not have the corresponding
function. Therefore, I would like to ask if you have any solutions?
thank you all!😄
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
