[Pw_forum] Initial velocities for MD run?

[pastore at democritos.it]

Quoting Paolo Giannozzi <giannozz at democritos.it>:
...
> CP or PW? in the latter case, unfortunately it is not possible
> right now. Once upon a time I considered implementing it, but
> the way dynamics is implemented in PW/dynamics_module.f90 makes
> addition of initial velocities not completely obvious.
>

Paolo, I do not see any reason why PW dynamics should continue to be 
based on position Verlet. Shifting to Velocity Verlet should be almost 
trivial (CP is a completely different story due to the orthogonality 
constraint) and there would be the great benefit of a direct control on 
the initial velocities.

Giorgio

--
Giorgio Pastore - Dipartimento di Fisica dell' Universita' - sede di Miramare
                  and IOM-CNR (Democritos)
                  Strada Costiera 11, 34151 Trieste, Italy
  phone :         + 39 040 2240247   fax: + 39 040 224601
  e-mail:         pastore at ts.infn.it


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