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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