[Pw_forum] Can QE outputs velocities in MD implemented by scf ?

[Tian Lan]

Hello all,

I am using scf to run the BO molecular dynamics (scf.x, not the cp.x code
which uses CPMD). However, I did not see the output of of velocities. The
.output files gives updated forces and coordinates, but there is no
information about velocity. In the .save file, I also did not find it. I
may get the velocity from updated coordinates in each step but that is a
crude approximation. I wonder whether scf MD could output the velocity or
not. Hopefully I just do not know this setup.

Best,
Tian

-- 
Lan, Tian
Ph.D. Candidate, Department of Applied Physics and Materials Science
California Institute of Technology,
Caltech M/C 138-78, Pasadena, CA, 91125
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130102/de44d1a4/attachment.html>