[Pw_forum] pw.x: start MD with defined velocity

Steve Schmerler elcortogm at googlemail.com
Wed Jun 26 16:03:20 CEST 2013


I have a MD run which I want to repeat from some point, using the same
velocities from that time step. pw.x doesn't have an input card
ATOMIC_VELOCITIES like cp.x, so I need to perform a restart.

However, I don't have the prefix.md (and prefix.update) file. Therefore,
I need to create it (them?) using calculated velocities, since
ion_temperature = 'rescaling' would assign random initial velocities, if
I'm correct.

Can someone comment on the format of prefix.md/update and point me to the
place in the code where they are written? Do I need only one of them or
both for a restart?

Thank you.


Steve Schmerler
Institut für Theoretische Physik
TU Freiberg, Germany

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