[QE-users] Electronic Dynamics using damp and ion dynamics using verlet together using cp.x code in DFT-MD

[Jayraj Anadani]

Hello QE community,
i am trying to obtain dynamics of my metallic system using cp.x code at
high temperature above 2000 K. these are input parameter
electron_dynamics = 'damp'  with electron_damping = 0.0005
and for ions
ion_dynamics = 'verlet' with nose-hoover temperature frequency is 10 THz.
for tempw = 2000, i observed that the system takes too much time to
equilibrate at 1000K  temperature. system very slowly going toward 1000K
but when i change electron_dynamics to cg or verlet it is equilibrated
normally.
so, my question is...
is there any hidden stuff or concept which I am missing when we use
electrons damp dynamics with verlet ion dynamics together? I choose damping
very low (0.0005) so that during verlet ion dynamics electrons don't get
much faster during each scf step.

thanks

regards
Jayraj Anadani
SPU PhD Scholars
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