[Pw_forum] Initial velocities for MD run? (Norbert Nemec)

[jiayudai]

>is there any way to specify initial velocities for a MD run? From what I see, >only thermalization or zero velocites are possible.

If you are using pwscf to do the MD simulations, you can find the initial velocities in "dynamics_modulate.f90" file, where the thermalization is inlcuded. That is to say, the initial velocity has been set according to the Maxwell-Boltzman distribution. If you want to use some other methods, you can change the code.

Jiayu
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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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