[QE-users] CPMD - Quench Wave Function on the Fly

[Nam Tran]

Dear QE users and experts,

I am using Carl-Parrinalo Molecular Dynamics (cp.x) in Quantum Espresso. I want to quench the wave function to the Born-Oppenheimer surface about every 10,000 MD steps (~1 ps)  in order to maintain the adiabaticity.

How can I do it on the fly of the calculation ?
The AUTOPILOT card seems promising but I still do not know which tags I should change during the simulation.

I appreciate any help and recommendations

Best Regards

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