Hi Paolo and Eduardo
I would like to add some consideration, because I have a similar
problem. I'm going to simulate the subtraction of one electron from a
thermalized system. To do this, in previous cp.x versions (up to
4.3.2, AFAIK), it was possible to: 1) run a cp.x dynamics
Hi Eduardo
apparently ions_velocities="random" does not set random initial velocities,
but velocity rescaling. Not sure why. In any event: I am not sure that
starting the CP dynamics from ground-state positions and electrons and
nonzero initial velocities is a good idea.
Paolo
On Sun, Oct 14,
Dear Sir,
I am using QE v6.3Max for the simulations.
Regards
Arini Kar
M.Sc.-Ph.D.
IIT Bombay
India
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Does it happen in the last step, after a message like 'A final scf
calculation at the relaxed structure' or 'lsda relaxation : a final
configuration with zero'? or in the middle of the run? in the latter case,
it is impossible to say anything unless the error is reproducible
Paolo
On Mon, Oct
